1-bromo-4-chloro-2-methylbenzene;1-bromo-4-chloro-2-methyl-3-nitrobenzene;2-bromo-5-chloro-1-methyl-3-nitrobenzene;tris(carbon dioxide)

C24H16Br3Cl3N2O10 — CID 159969784

IUPAC1-bromo-4-chloro-2-methylbenzene;1-bromo-4-chloro-2-methyl-3-nitrobenzene;2-bromo-5-chloro-1-methyl-3-nitrobenzene;tris(carbon dioxide)
SMILESCc1c(Br)ccc(Cl)c1[N+](=O)[O-].Cc1cc(Cl)cc([N+](=O)[O-])c1Br.Cc1cc(Cl)ccc1Br.O=C=O.O=C=O.O=C=O
InChIInChI=1S/2C7H5BrClNO2.C7H6BrCl.3CO2/c1-4-2-5(9)3-6(7(4)8)10(11)12;1-4-5(8)2-3-6(9)7(4)10(11)12;1-5-4-6(9)2-3-7(5)8;3*2-1-3/h2*2-3H,1H3;2-4H,1H3;;;
InChIKeyOEJZKPNXHSHSOQ-UHFFFAOYSA-N
MW838.47 g/mol
LogP8.30
Rot. Bonds2

About 1-bromo-4-chloro-2-methylbenzene;1-bromo-4-chloro-2-methyl-3-nitrobenzene;2-bromo-5-chloro-1-methyl-3-nitrobenzene;tris(carbon dioxide)

1-bromo-4-chloro-2-methylbenzene;1-bromo-4-chloro-2-methyl-3-nitrobenzene;2-bromo-5-chloro-1-methyl-3-nitrobenzene;tris(carbon dioxide) (PubChem CID 159969784) has the molecular formula C24H16Br3Cl3N2O10 and a molecular weight of 838.47 g/mol. Its IUPAC name is 1-bromo-4-chloro-2-methylbenzene;1-bromo-4-chloro-2-methyl-3-nitrobenzene;2-bromo-5-chloro-1-methyl-3-nitrobenzene;tris(carbon dioxide).

Molecular Properties

Compound Name1-bromo-4-chloro-2-methylbenzene;1-bromo-4-chloro-2-methyl-3-nitrobenzene;2-bromo-5-chloro-1-methyl-3-nitrobenzene;tris(carbon dioxide)
PubChem CID159969784
Molecular FormulaC24H16Br3Cl3N2O10
Molecular Weight838.47 g/mol
Exact Mass833.74
IUPAC Name1-bromo-4-chloro-2-methylbenzene;1-bromo-4-chloro-2-methyl-3-nitrobenzene;2-bromo-5-chloro-1-methyl-3-nitrobenzene;tris(carbon dioxide)
SMILESCc1c(Br)ccc(Cl)c1[N+](=O)[O-].Cc1cc(Cl)cc([N+](=O)[O-])c1Br.Cc1cc(Cl)ccc1Br.O=C=O.O=C=O.O=C=O
InChIInChI=1S/2C7H5BrClNO2.C7H6BrCl.3CO2/c1-4-2-5(9)3-6(7(4)8)10(11)12;1-4-5(8)2-3-6(9)7(4)10(11)12;1-5-4-6(9)2-3-7(5)8;3*2-1-3/h2*2-3H,1H3;2-4H,1H3;;;
InChIKeyOEJZKPNXHSHSOQ-UHFFFAOYSA-N
XLogP8.30
TPSA188.70 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.47
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-4-chloro-2-nitrobenzene
CID 2794904
N-[(4-bromo-3-methylphenyl)methyl]-4-chloro-2-nitroaniline
CID 66474402
1-bromo-3,4-dichloro-2-nitrobenzene
CID 118813548
1-bromo-5-chloro-2,3-dimethyl-8-nitroanthracene-9,10-dione
CID 134936770
2,4-dibromo-3-chloro-1,5-dinitrobenzene
CID 175294119
1-bromo-4-[(4-chloro-2-methylphenoxy)methyl]-2-nitrobenzene
CID 115557964
2-bromo-4-chloro-N,N-dimethyl-6-nitroaniline
CID 50879556
1-chloro-2,4-dimethyl-3-nitrobenzene
CID 20508440
2-bromo-4-chloro-N-(4-chloro-3-nitrophenyl)benzamide
CID 103763477
1-[(E)-2-(4-chloro-2-nitrophenyl)ethenyl]-4-methyl-2-nitrobenzene
CID 21446805
1-[2-(4-chloro-2-nitrophenyl)ethenyl]-4-methyl-2-nitrobenzene
CID 54507727
2-bromo-4-chloro-1-(2-nitrophenyl)benzene
CID 162775338

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-chloro-2-methylbenzene;1-bromo-4-chloro-2-methyl-3-nitrobenzene;2-bromo-5-chloro-1-methyl-3-nitrobenzene;tris(carbon dioxide)?
The IUPAC name of 1-bromo-4-chloro-2-methylbenzene;1-bromo-4-chloro-2-methyl-3-nitrobenzene;2-bromo-5-chloro-1-methyl-3-nitrobenzene;tris(carbon dioxide) (CID 159969784) is 1-bromo-4-chloro-2-methylbenzene;1-bromo-4-chloro-2-methyl-3-nitrobenzene;2-bromo-5-chloro-1-methyl-3-nitrobenzene;tris(carbon dioxide).
What is the SMILES notation for 1-bromo-4-chloro-2-methylbenzene;1-bromo-4-chloro-2-methyl-3-nitrobenzene;2-bromo-5-chloro-1-methyl-3-nitrobenzene;tris(carbon dioxide)?
The canonical SMILES for 1-bromo-4-chloro-2-methylbenzene;1-bromo-4-chloro-2-methyl-3-nitrobenzene;2-bromo-5-chloro-1-methyl-3-nitrobenzene;tris(carbon dioxide) is Cc1c(Br)ccc(Cl)c1[N+](=O)[O-].Cc1cc(Cl)cc([N+](=O)[O-])c1Br.Cc1cc(Cl)ccc1Br.O=C=O.O=C=O.O=C=O.
What is the InChIKey of 1-bromo-4-chloro-2-methylbenzene;1-bromo-4-chloro-2-methyl-3-nitrobenzene;2-bromo-5-chloro-1-methyl-3-nitrobenzene;tris(carbon dioxide)?
The InChIKey is OEJZKPNXHSHSOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H5BrClNO2.C7H6BrCl.3CO2/c1-4-2-5(9)3-6(7(4)8)10(11)12;1-4-5(8)2-3-6(9)7(4)10(11)12;1-5-4-6(9)2-3-7(5)8;3*2-1-3/h2*2-3H,1H3;2-4H,1H3;;;.
What are the key properties of 1-bromo-4-chloro-2-methylbenzene;1-bromo-4-chloro-2-methyl-3-nitrobenzene;2-bromo-5-chloro-1-methyl-3-nitrobenzene;tris(carbon dioxide)?
1-bromo-4-chloro-2-methylbenzene;1-bromo-4-chloro-2-methyl-3-nitrobenzene;2-bromo-5-chloro-1-methyl-3-nitrobenzene;tris(carbon dioxide) has a molecular weight of 838.47 g/mol, XLogP of 8.30, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-chloro-2-methylbenzene;1-bromo-4-chloro-2-methyl-3-nitrobenzene;2-bromo-5-chloro-1-methyl-3-nitrobenzene;tris(carbon dioxide) is sourced from PubChem (CID 159969784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).