4-bromo-2-nitro-3-phenylmethoxybenzoic acid

C14H10BrNO5 — CID 163304371

IUPAC4-bromo-2-nitro-3-phenylmethoxybenzoic acid
SMILESO=C(O)c1ccc(Br)c(OCc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C14H10BrNO5/c15-11-7-6-10(14(17)18)12(16(19)20)13(11)21-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,17,18)
InChIKeyBYSMOVCOJYUOIC-UHFFFAOYSA-N
MW352.14 g/mol
LogP3.63
Rot. Bonds5

About 4-bromo-2-nitro-3-phenylmethoxybenzoic acid

4-bromo-2-nitro-3-phenylmethoxybenzoic acid (PubChem CID 163304371) has the molecular formula C14H10BrNO5 and a molecular weight of 352.14 g/mol. Its IUPAC name is 4-bromo-2-nitro-3-phenylmethoxybenzoic acid.

Molecular Properties

Compound Name4-bromo-2-nitro-3-phenylmethoxybenzoic acid
PubChem CID163304371
Molecular FormulaC14H10BrNO5
Molecular Weight352.14 g/mol
Exact Mass350.97
IUPAC Name4-bromo-2-nitro-3-phenylmethoxybenzoic acid
SMILESO=C(O)c1ccc(Br)c(OCc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C14H10BrNO5/c15-11-7-6-10(14(17)18)12(16(19)20)13(11)21-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,17,18)
InChIKeyBYSMOVCOJYUOIC-UHFFFAOYSA-N
XLogP3.63
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.14
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-bromo-2-nitro-3-phenylmethoxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-bromo-2-nitro-4-phenylmethoxyphenyl)ethanone
CID 91863246
2-nitro-4-phenylmethoxybenzoic acid
CID 23545885
1-bromo-2-methyl-4-nitro-3-phenylmethoxybenzene
CID 163353839
N-(4-bromo-2-nitro-3-phenylmethoxyphenyl)-2,6-bis(phenylmethoxy)pyridin-3-amine
CID 177010398
1,3-difluoro-5-nitro-2,4,6-tris(phenylmethoxy)benzene
CID 10743231
2-bromo-5-phenylmethoxybenzoic acid
CID 15891190
3-(4-nitrophenyl)-2-phenylmethoxybenzoic acid
CID 70183930
4-bromo-3-phenylmethoxypyridine-2-carboxylic acid;methane
CID 145157389
(3-bromo-2-phenylmethoxyphenyl)-phenylmethanone
CID 58238538
3-nitro-2-phenylmethoxybenzamide
CID 18551383
3-hydroxy-2-phenylmethoxybenzoic acid
CID 67658329
3,4-difluoro-2-phenylmethoxybenzoic acid
CID 151244602

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-nitro-3-phenylmethoxybenzoic acid?
The IUPAC name of 4-bromo-2-nitro-3-phenylmethoxybenzoic acid (CID 163304371) is 4-bromo-2-nitro-3-phenylmethoxybenzoic acid.
What is the SMILES notation for 4-bromo-2-nitro-3-phenylmethoxybenzoic acid?
The canonical SMILES for 4-bromo-2-nitro-3-phenylmethoxybenzoic acid is O=C(O)c1ccc(Br)c(OCc2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of 4-bromo-2-nitro-3-phenylmethoxybenzoic acid?
The InChIKey is BYSMOVCOJYUOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrNO5/c15-11-7-6-10(14(17)18)12(16(19)20)13(11)21-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,17,18).
What are the key properties of 4-bromo-2-nitro-3-phenylmethoxybenzoic acid?
4-bromo-2-nitro-3-phenylmethoxybenzoic acid has a molecular weight of 352.14 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-nitro-3-phenylmethoxybenzoic acid is sourced from PubChem (CID 163304371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).