(2-bromo-4-methylphenyl) 3-nitrobenzoate

C14H10BrNO4 — CID 675659

IUPAC(2-bromo-4-methylphenyl) 3-nitrobenzoate
SMILESCc1ccc(OC(=O)c2cccc([N+](=O)[O-])c2)c(Br)c1
InChIInChI=1S/C14H10BrNO4/c1-9-5-6-13(12(15)7-9)20-14(17)10-3-2-4-11(8-10)16(18)19/h2-8H,1H3
InChIKeyZVKBIVHDQDIMEE-UHFFFAOYSA-N
MW336.14 g/mol
LogP3.88
Rot. Bonds3

About (2-bromo-4-methylphenyl) 3-nitrobenzoate

(2-bromo-4-methylphenyl) 3-nitrobenzoate (PubChem CID 675659) has the molecular formula C14H10BrNO4 and a molecular weight of 336.14 g/mol. Its IUPAC name is (2-bromo-4-methylphenyl) 3-nitrobenzoate.

Molecular Properties

Compound Name(2-bromo-4-methylphenyl) 3-nitrobenzoate
PubChem CID675659
Molecular FormulaC14H10BrNO4
Molecular Weight336.14 g/mol
Exact Mass334.98
IUPAC Name(2-bromo-4-methylphenyl) 3-nitrobenzoate
SMILESCc1ccc(OC(=O)c2cccc([N+](=O)[O-])c2)c(Br)c1
InChIInChI=1S/C14H10BrNO4/c1-9-5-6-13(12(15)7-9)20-14(17)10-3-2-4-11(8-10)16(18)19/h2-8H,1H3
InChIKeyZVKBIVHDQDIMEE-UHFFFAOYSA-N
XLogP3.88
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.14
LogP ≤ 53.88
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2-bromo-4-methylphenyl) 3-nitrobenzoate 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

[2-[2-(3-nitrobenzoyl)oxyphenyl]phenyl] 3-nitrobenzoate
CID 3090025
(2-nitrophenyl) 3-nitrobenzoate
CID 3339758
(4-acetyl-2-methoxyphenyl) 3-nitrobenzoate
CID 8868662
(3-nitrobenzoyl) 3-nitrobenzoate
CID 11001597
2-(2-bromo-4-methylphenoxy)-N-[[(3-nitrobenzoyl)amino]carbamothioyl]acetamide
CID 4503735
[2-(2-iodo-6-methylphenyl)-3-methylphenyl] 3-nitrobenzoate
CID 146162131
ethane;methyl 3-nitrobenzoate
CID 166455377
(2,4-dibromophenyl) 4-nitrobenzoate
CID 1378798
(2,5-dichlorophenyl) 3-nitrobenzoate
CID 2672079
3-bromo-4-methoxy-N'-(3-nitrobenzoyl)benzohydrazide
CID 4654337
(2-bromo-4-methylphenyl) 4-ethylbenzoate
CID 19225901
(3-nitrophenyl) 3-bromo-4-propoxybenzoate
CID 23012651

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-methylphenyl) 3-nitrobenzoate?
The IUPAC name of (2-bromo-4-methylphenyl) 3-nitrobenzoate (CID 675659) is (2-bromo-4-methylphenyl) 3-nitrobenzoate.
What is the SMILES notation for (2-bromo-4-methylphenyl) 3-nitrobenzoate?
The canonical SMILES for (2-bromo-4-methylphenyl) 3-nitrobenzoate is Cc1ccc(OC(=O)c2cccc([N+](=O)[O-])c2)c(Br)c1.
What is the InChIKey of (2-bromo-4-methylphenyl) 3-nitrobenzoate?
The InChIKey is ZVKBIVHDQDIMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrNO4/c1-9-5-6-13(12(15)7-9)20-14(17)10-3-2-4-11(8-10)16(18)19/h2-8H,1H3.
What are the key properties of (2-bromo-4-methylphenyl) 3-nitrobenzoate?
(2-bromo-4-methylphenyl) 3-nitrobenzoate has a molecular weight of 336.14 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-methylphenyl) 3-nitrobenzoate is sourced from PubChem (CID 675659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).