1-(2-bromo-6-methyl-4-nitrophenoxy)naphthalene

C17H12BrNO3 — CID 171129675

IUPAC1-(2-bromo-6-methyl-4-nitrophenoxy)naphthalene
SMILESCc1cc([N+](=O)[O-])cc(Br)c1Oc1cccc2ccccc12
InChIInChI=1S/C17H12BrNO3/c1-11-9-13(19(20)21)10-15(18)17(11)22-16-8-4-6-12-5-2-3-7-14(12)16/h2-10H,1H3
InChIKeyWFUCMUIFQBHRKY-UHFFFAOYSA-N
MW358.19 g/mol
LogP5.61
Rot. Bonds3

About 1-(2-bromo-6-methyl-4-nitrophenoxy)naphthalene

1-(2-bromo-6-methyl-4-nitrophenoxy)naphthalene (PubChem CID 171129675) has the molecular formula C17H12BrNO3 and a molecular weight of 358.19 g/mol. Its IUPAC name is 1-(2-bromo-6-methyl-4-nitrophenoxy)naphthalene.

Molecular Properties

Compound Name1-(2-bromo-6-methyl-4-nitrophenoxy)naphthalene
PubChem CID171129675
Molecular FormulaC17H12BrNO3
Molecular Weight358.19 g/mol
Exact Mass357.00
IUPAC Name1-(2-bromo-6-methyl-4-nitrophenoxy)naphthalene
SMILESCc1cc([N+](=O)[O-])cc(Br)c1Oc1cccc2ccccc12
InChIInChI=1S/C17H12BrNO3/c1-11-9-13(19(20)21)10-15(18)17(11)22-16-8-4-6-12-5-2-3-7-14(12)16/h2-10H,1H3
InChIKeyWFUCMUIFQBHRKY-UHFFFAOYSA-N
XLogP5.61
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.19
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(2-methyl-4-nitrophenoxy)naphthalene
CID 13245951
(2-methyl-4-nitrophenyl) naphthalen-1-yl carbonate
CID 174691673
1-(2,5-dimethyl-4-nitrophenoxy)naphthalene
CID 66594066
2-naphthalen-1-yloxy-5-nitroaniline
CID 62508135
[4-(2,6-dibromo-4-nitrophenoxy)-3-methylphenyl]methanamine
CID 62124218
2-bromo-6-(2,6-dibromo-4-nitrophenoxy)benzonitrile
CID 114881658
2-(2-bromophenoxy)-1-methyl-3-nitrobenzene
CID 113333873
[2-(2,6-dibromo-4-nitrophenoxy)-5-fluorophenyl]methanol
CID 62097810
3-naphthalen-1-yloxy-6-nitro-1,2-benzothiazole 1,1-dioxide
CID 71296428
1,3-dibromo-2-[2-(bromomethyl)-4-fluorophenoxy]-5-nitrobenzene
CID 107088275
2-(3-methoxyphenoxy)-1,3-dimethyl-5-nitrobenzene
CID 152649454
2-chloro-6-(2,6-dibromo-4-nitrophenoxy)pyridine
CID 63587249

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-6-methyl-4-nitrophenoxy)naphthalene?
The IUPAC name of 1-(2-bromo-6-methyl-4-nitrophenoxy)naphthalene (CID 171129675) is 1-(2-bromo-6-methyl-4-nitrophenoxy)naphthalene.
What is the SMILES notation for 1-(2-bromo-6-methyl-4-nitrophenoxy)naphthalene?
The canonical SMILES for 1-(2-bromo-6-methyl-4-nitrophenoxy)naphthalene is Cc1cc([N+](=O)[O-])cc(Br)c1Oc1cccc2ccccc12.
What is the InChIKey of 1-(2-bromo-6-methyl-4-nitrophenoxy)naphthalene?
The InChIKey is WFUCMUIFQBHRKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrNO3/c1-11-9-13(19(20)21)10-15(18)17(11)22-16-8-4-6-12-5-2-3-7-14(12)16/h2-10H,1H3.
What are the key properties of 1-(2-bromo-6-methyl-4-nitrophenoxy)naphthalene?
1-(2-bromo-6-methyl-4-nitrophenoxy)naphthalene has a molecular weight of 358.19 g/mol, XLogP of 5.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-6-methyl-4-nitrophenoxy)naphthalene is sourced from PubChem (CID 171129675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).