bromobenzene;1-bromo-4-fluorobenzene;bis(1-bromo-3-iodobenzene);1-bromo-4-methoxybenzene;1-bromo-2-methylbenzene;1-bromo-3-methylbenzene;1-bromo-4-methylbenzene;1-bromonaphthalene;1-fluoro-4-iodobenzene;iodobenzene;1-iodo-4-methoxybenzene;1-iodo-2-methylbenzene;1-iodo-3-methylbenzene;1-iodonaphthalene;1-iodo-2-nitrobenzene;1,4-xylene

C119H103Br9F2I9NO4 — CID 162018523

IUPACbromobenzene;1-bromo-4-fluorobenzene;bis(1-bromo-3-iodobenzene);1-bromo-4-methoxybenzene;1-bromo-2-methylbenzene;1-bromo-3-methylbenzene;1-bromo-4-methylbenzene;1-bromonaphthalene;1-fluoro-4-iodobenzene;iodobenzene;1-iodo-4-methoxybenzene;1-iodo-2-methylbenzene;1-iodo-3-methylbenzene;1-iodonaphthalene;1-iodo-2-nitrobenzene;1,4-xylene
SMILESBrc1cccc(I)c1.Brc1cccc(I)c1.Brc1cccc2ccccc12.Brc1ccccc1.COc1ccc(Br)cc1.COc1ccc(I)cc1.Cc1ccc(Br)cc1.Cc1ccc(C)cc1.Cc1cccc(Br)c1.Cc1cccc(I)c1.Cc1ccccc1Br.Cc1ccccc1I.Fc1ccc(Br)cc1.Fc1ccc(I)cc1.Ic1cccc2ccccc12.Ic1ccccc1.O=[N+]([O-])c1ccccc1I
InChIInChI=1S/C10H7Br.C10H7I.C8H10.C7H7BrO.3C7H7Br.C7H7IO.2C7H7I.C6H4BrF.2C6H4BrI.C6H5Br.C6H4FI.C6H4INO2.C6H5I/c2*11-10-7-3-5-8-4-1-2-6-9(8)10;1-7-3-5-8(2)6-4-7;1-9-7-4-2-6(8)3-5-7;1-6-2-4-7(8)5-3-6;1-6-3-2-4-7(8)5-6;1-6-4-2-3-5-7(6)8;1-9-7-4-2-6(8)3-5-7;1-6-3-2-4-7(8)5-6;1-6-4-2-3-5-7(6)8;7-5-1-3-6(8)4-2-5;2*7-5-2-1-3-6(8)4-5;7-6-4-2-1-3-5-6;7-5-1-3-6(8)4-2-5;7-5-3-1-2-4-6(5)8(9)10;7-6-4-2-1-3-5-6/h2*1-7H;3-6H,1-2H3;2-5H,1H3;3*2-5H,1H3;2-5H,1H3;2*2-5H,1H3;3*1-4H;1-5H;1-4H;1-4H;1-5H
InChIKeyYULADKGGGHLUQJ-UHFFFAOYSA-N
MW3510.40 g/mol
LogP45.65
Rot. Bonds3

About bromobenzene;1-bromo-4-fluorobenzene;bis(1-bromo-3-iodobenzene);1-bromo-4-methoxybenzene;1-bromo-2-methylbenzene;1-bromo-3-methylbenzene;1-bromo-4-methylbenzene;1-bromonaphthalene;1-fluoro-4-iodobenzene;iodobenzene;1-iodo-4-methoxybenzene;1-iodo-2-methylbenzene;1-iodo-3-methylbenzene;1-iodonaphthalene;1-iodo-2-nitrobenzene;1,4-xylene

bromobenzene;1-bromo-4-fluorobenzene;bis(1-bromo-3-iodobenzene);1-bromo-4-methoxybenzene;1-bromo-2-methylbenzene;1-bromo-3-methylbenzene;1-bromo-4-methylbenzene;1-bromonaphthalene;1-fluoro-4-iodobenzene;iodobenzene;1-iodo-4-methoxybenzene;1-iodo-2-methylbenzene;1-iodo-3-methylbenzene;1-iodonaphthalene;1-iodo-2-nitrobenzene;1,4-xylene (PubChem CID 162018523) has the molecular formula C119H103Br9F2I9NO4 and a molecular weight of 3510.40 g/mol. Its IUPAC name is bromobenzene;1-bromo-4-fluorobenzene;bis(1-bromo-3-iodobenzene);1-bromo-4-methoxybenzene;1-bromo-2-methylbenzene;1-bromo-3-methylbenzene;1-bromo-4-methylbenzene;1-bromonaphthalene;1-fluoro-4-iodobenzene;iodobenzene;1-iodo-4-methoxybenzene;1-iodo-2-methylbenzene;1-iodo-3-methylbenzene;1-iodonaphthalene;1-iodo-2-nitrobenzene;1,4-xylene.

Molecular Properties

Compound Namebromobenzene;1-bromo-4-fluorobenzene;bis(1-bromo-3-iodobenzene);1-bromo-4-methoxybenzene;1-bromo-2-methylbenzene;1-bromo-3-methylbenzene;1-bromo-4-methylbenzene;1-bromonaphthalene;1-fluoro-4-iodobenzene;iodobenzene;1-iodo-4-methoxybenzene;1-iodo-2-methylbenzene;1-iodo-3-methylbenzene;1-iodonaphthalene;1-iodo-2-nitrobenzene;1,4-xylene
PubChem CID162018523
Molecular FormulaC119H103Br9F2I9NO4
Molecular Weight3510.40 g/mol
Exact Mass3500.19
IUPAC Namebromobenzene;1-bromo-4-fluorobenzene;bis(1-bromo-3-iodobenzene);1-bromo-4-methoxybenzene;1-bromo-2-methylbenzene;1-bromo-3-methylbenzene;1-bromo-4-methylbenzene;1-bromonaphthalene;1-fluoro-4-iodobenzene;iodobenzene;1-iodo-4-methoxybenzene;1-iodo-2-methylbenzene;1-iodo-3-methylbenzene;1-iodonaphthalene;1-iodo-2-nitrobenzene;1,4-xylene
SMILESBrc1cccc(I)c1.Brc1cccc(I)c1.Brc1cccc2ccccc12.Brc1ccccc1.COc1ccc(Br)cc1.COc1ccc(I)cc1.Cc1ccc(Br)cc1.Cc1ccc(C)cc1.Cc1cccc(Br)c1.Cc1cccc(I)c1.Cc1ccccc1Br.Cc1ccccc1I.Fc1ccc(Br)cc1.Fc1ccc(I)cc1.Ic1cccc2ccccc12.Ic1ccccc1.O=[N+]([O-])c1ccccc1I
InChIInChI=1S/C10H7Br.C10H7I.C8H10.C7H7BrO.3C7H7Br.C7H7IO.2C7H7I.C6H4BrF.2C6H4BrI.C6H5Br.C6H4FI.C6H4INO2.C6H5I/c2*11-10-7-3-5-8-4-1-2-6-9(8)10;1-7-3-5-8(2)6-4-7;1-9-7-4-2-6(8)3-5-7;1-6-2-4-7(8)5-3-6;1-6-3-2-4-7(8)5-6;1-6-4-2-3-5-7(6)8;1-9-7-4-2-6(8)3-5-7;1-6-3-2-4-7(8)5-6;1-6-4-2-3-5-7(6)8;7-5-1-3-6(8)4-2-5;2*7-5-2-1-3-6(8)4-5;7-6-4-2-1-3-5-6;7-5-1-3-6(8)4-2-5;7-5-3-1-2-4-6(5)8(9)10;7-6-4-2-1-3-5-6/h2*1-7H;3-6H,1-2H3;2-5H,1H3;3*2-5H,1H3;2-5H,1H3;2*2-5H,1H3;3*1-4H;1-5H;1-4H;1-4H;1-5H
InChIKeyYULADKGGGHLUQJ-UHFFFAOYSA-N
XLogP45.65
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms144
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003510.40
LogP ≤ 545.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze bromobenzene;1-bromo-4-fluorobenzene;bis(1-bromo-3-iodobenzene);1-bromo-4-methoxybenzene;1-bromo-2-methylbenzene;1-bromo-3-methylbenzene;1-bromo-4-methylbenzene;1-bromonaphthalene;1-fluoro-4-iodobenzene;iodobenzene;1-iodo-4-methoxybenzene;1-iodo-2-methylbenzene;1-iodo-3-methylbenzene;1-iodonaphthalene;1-iodo-2-nitrobenzene;1,4-xylene with MolForge

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Related Compounds

1-bromo-4-methylbenzene;1-chloro-4-methylbenzene;ethane;1-fluoro-4-methylbenzene;methoxyethane;1-methoxy-4-methylbenzene;1-methylnaphthalene;toluene;1,4-xylene
CID 159755726
2-(2-bromo-4-fluorophenoxy)-1-methyl-3-nitrobenzene
CID 115551202
2-(2-bromophenoxy)-1-methyl-3-nitrobenzene
CID 113333873
5,10-dibromo-2,3-bis(4-bromophenyl)benzo[g]quinoxaline;5,10-dibromo-2,3-bis(4-fluorophenyl)benzo[g]quinoxaline;5,10-dibromo-2,3-bis(3-methoxyphenyl)benzo[g]quinoxaline;5,10-dibromo-2,3-bis(4-methylphenyl)benzo[g]quinoxaline;5,10-dibromo-2,3-diphenylbenzo[g]quinoxaline
CID 173270945
1-bromo-3-methylbenzene;1-bromo-4-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1,2-dichloro-4-methylbenzene;(2,3-dimethoxy-5-methylphenyl)methanol;1-ethoxy-4-methylbenzene;1-fluoro-4-methylbenzene;1-methoxy-2-methylbenzene;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;(3-methoxy-5-methylphenyl)methanol;(4-methoxy-3-methylphenyl)methanol;1-methyl-2-nitrobenzene;1-methyl-3-nitrobenzene;1-methyl-4-nitrobenzene;1-(4-methylphenyl)ethanone;1-methyl-2-(trifluoromethoxy)benzene;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethyl)benzene;toluene;bis(1,2,4-trimethylbenzene);1,2-xylene;1,4-xylene
CID 157475874
1-bromo-2-[(2-bromo-5-methoxyphenyl)methoxy]-3-nitrobenzene
CID 81496186
1-bromo-3-methylbenzene;1-bromo-4-methylbenzene;ethane
CID 144877768
1-bromo-2-[(5-bromo-2-methoxyphenyl)methoxy]-3-nitrobenzene
CID 81496190
4-bromo-1-iodo-2-nitrobenzene;1-(4-bromo-2-nitrophenyl)naphthalene;naphthalen-1-ylboronic acid
CID 159476549
[4-[(E)-3-aminoprop-1-enyl]phenyl]methanol;(E)-3-(2-bromophenyl)prop-2-en-1-amine;(E)-3-(3-bromophenyl)prop-2-en-1-amine;(E)-3-(4-bromophenyl)prop-2-en-1-amine;(E)-3-(2-chlorophenyl)prop-2-en-1-amine;(E)-3-(3-chlorophenyl)prop-2-en-1-amine;(E)-3-(4-chlorophenyl)prop-2-en-1-amine;(E)-3-(2-fluorophenyl)prop-2-en-1-amine;(E)-3-(3-fluorophenyl)prop-2-en-1-amine;(E)-3-(4-fluorophenyl)prop-2-en-1-amine;(E)-3-(2-methoxyphenyl)prop-2-en-1-amine;(E)-3-(3-methoxyphenyl)prop-2-en-1-amine;(E)-3-(2-methylphenyl)prop-2-en-1-amine;(E)-3-(3-methylphenyl)prop-2-en-1-amine;(E)-3-(4-methylphenyl)prop-2-en-1-amine;(E)-3-(2-nitrophenyl)prop-2-en-1-amine;(E)-3-(3-nitrophenyl)prop-2-en-1-amine;(E)-3-(4-nitrophenyl)prop-2-en-1-amine
CID 160950580
4-bromo-1-methyl-2-(2-nitrophenoxy)benzene
CID 107284372
4-bromo-2-(2-iodophenoxy)-1-nitrobenzene
CID 65341768

Frequently Asked Questions

What is the IUPAC name of bromobenzene;1-bromo-4-fluorobenzene;bis(1-bromo-3-iodobenzene);1-bromo-4-methoxybenzene;1-bromo-2-methylbenzene;1-bromo-3-methylbenzene;1-bromo-4-methylbenzene;1-bromonaphthalene;1-fluoro-4-iodobenzene;iodobenzene;1-iodo-4-methoxybenzene;1-iodo-2-methylbenzene;1-iodo-3-methylbenzene;1-iodonaphthalene;1-iodo-2-nitrobenzene;1,4-xylene?
The IUPAC name of bromobenzene;1-bromo-4-fluorobenzene;bis(1-bromo-3-iodobenzene);1-bromo-4-methoxybenzene;1-bromo-2-methylbenzene;1-bromo-3-methylbenzene;1-bromo-4-methylbenzene;1-bromonaphthalene;1-fluoro-4-iodobenzene;iodobenzene;1-iodo-4-methoxybenzene;1-iodo-2-methylbenzene;1-iodo-3-methylbenzene;1-iodonaphthalene;1-iodo-2-nitrobenzene;1,4-xylene (CID 162018523) is bromobenzene;1-bromo-4-fluorobenzene;bis(1-bromo-3-iodobenzene);1-bromo-4-methoxybenzene;1-bromo-2-methylbenzene;1-bromo-3-methylbenzene;1-bromo-4-methylbenzene;1-bromonaphthalene;1-fluoro-4-iodobenzene;iodobenzene;1-iodo-4-methoxybenzene;1-iodo-2-methylbenzene;1-iodo-3-methylbenzene;1-iodonaphthalene;1-iodo-2-nitrobenzene;1,4-xylene.
What is the SMILES notation for bromobenzene;1-bromo-4-fluorobenzene;bis(1-bromo-3-iodobenzene);1-bromo-4-methoxybenzene;1-bromo-2-methylbenzene;1-bromo-3-methylbenzene;1-bromo-4-methylbenzene;1-bromonaphthalene;1-fluoro-4-iodobenzene;iodobenzene;1-iodo-4-methoxybenzene;1-iodo-2-methylbenzene;1-iodo-3-methylbenzene;1-iodonaphthalene;1-iodo-2-nitrobenzene;1,4-xylene?
The canonical SMILES for bromobenzene;1-bromo-4-fluorobenzene;bis(1-bromo-3-iodobenzene);1-bromo-4-methoxybenzene;1-bromo-2-methylbenzene;1-bromo-3-methylbenzene;1-bromo-4-methylbenzene;1-bromonaphthalene;1-fluoro-4-iodobenzene;iodobenzene;1-iodo-4-methoxybenzene;1-iodo-2-methylbenzene;1-iodo-3-methylbenzene;1-iodonaphthalene;1-iodo-2-nitrobenzene;1,4-xylene is Brc1cccc(I)c1.Brc1cccc(I)c1.Brc1cccc2ccccc12.Brc1ccccc1.COc1ccc(Br)cc1.COc1ccc(I)cc1.Cc1ccc(Br)cc1.Cc1ccc(C)cc1.Cc1cccc(Br)c1.Cc1cccc(I)c1.Cc1ccccc1Br.Cc1ccccc1I.Fc1ccc(Br)cc1.Fc1ccc(I)cc1.Ic1cccc2ccccc12.Ic1ccccc1.O=[N+]([O-])c1ccccc1I.
What is the InChIKey of bromobenzene;1-bromo-4-fluorobenzene;bis(1-bromo-3-iodobenzene);1-bromo-4-methoxybenzene;1-bromo-2-methylbenzene;1-bromo-3-methylbenzene;1-bromo-4-methylbenzene;1-bromonaphthalene;1-fluoro-4-iodobenzene;iodobenzene;1-iodo-4-methoxybenzene;1-iodo-2-methylbenzene;1-iodo-3-methylbenzene;1-iodonaphthalene;1-iodo-2-nitrobenzene;1,4-xylene?
The InChIKey is YULADKGGGHLUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Br.C10H7I.C8H10.C7H7BrO.3C7H7Br.C7H7IO.2C7H7I.C6H4BrF.2C6H4BrI.C6H5Br.C6H4FI.C6H4INO2.C6H5I/c2*11-10-7-3-5-8-4-1-2-6-9(8)10;1-7-3-5-8(2)6-4-7;1-9-7-4-2-6(8)3-5-7;1-6-2-4-7(8)5-3-6;1-6-3-2-4-7(8)5-6;1-6-4-2-3-5-7(6)8;1-9-7-4-2-6(8)3-5-7;1-6-3-2-4-7(8)5-6;1-6-4-2-3-5-7(6)8;7-5-1-3-6(8)4-2-5;2*7-5-2-1-3-6(8)4-5;7-6-4-2-1-3-5-6;7-5-1-3-6(8)4-2-5;7-5-3-1-2-4-6(5)8(9)10;7-6-4-2-1-3-5-6/h2*1-7H;3-6H,1-2H3;2-5H,1H3;3*2-5H,1H3;2-5H,1H3;2*2-5H,1H3;3*1-4H;1-5H;1-4H;1-4H;1-5H.
What are the key properties of bromobenzene;1-bromo-4-fluorobenzene;bis(1-bromo-3-iodobenzene);1-bromo-4-methoxybenzene;1-bromo-2-methylbenzene;1-bromo-3-methylbenzene;1-bromo-4-methylbenzene;1-bromonaphthalene;1-fluoro-4-iodobenzene;iodobenzene;1-iodo-4-methoxybenzene;1-iodo-2-methylbenzene;1-iodo-3-methylbenzene;1-iodonaphthalene;1-iodo-2-nitrobenzene;1,4-xylene?
bromobenzene;1-bromo-4-fluorobenzene;bis(1-bromo-3-iodobenzene);1-bromo-4-methoxybenzene;1-bromo-2-methylbenzene;1-bromo-3-methylbenzene;1-bromo-4-methylbenzene;1-bromonaphthalene;1-fluoro-4-iodobenzene;iodobenzene;1-iodo-4-methoxybenzene;1-iodo-2-methylbenzene;1-iodo-3-methylbenzene;1-iodonaphthalene;1-iodo-2-nitrobenzene;1,4-xylene has a molecular weight of 3510.40 g/mol, XLogP of 45.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bromobenzene;1-bromo-4-fluorobenzene;bis(1-bromo-3-iodobenzene);1-bromo-4-methoxybenzene;1-bromo-2-methylbenzene;1-bromo-3-methylbenzene;1-bromo-4-methylbenzene;1-bromonaphthalene;1-fluoro-4-iodobenzene;iodobenzene;1-iodo-4-methoxybenzene;1-iodo-2-methylbenzene;1-iodo-3-methylbenzene;1-iodonaphthalene;1-iodo-2-nitrobenzene;1,4-xylene is sourced from PubChem (CID 162018523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).