3-bromo-N-[(4-bromo-3-methylphenyl)methyl]-4-nitroaniline

C14H12Br2N2O2 — CID 82862126

IUPAC3-bromo-N-[(4-bromo-3-methylphenyl)methyl]-4-nitroaniline
SMILESCc1cc(CNc2ccc([N+](=O)[O-])c(Br)c2)ccc1Br
InChIInChI=1S/C14H12Br2N2O2/c1-9-6-10(2-4-12(9)15)8-17-11-3-5-14(18(19)20)13(16)7-11/h2-7,17H,8H2,1H3
InChIKeyOKWPXGJNNLJKTO-UHFFFAOYSA-N
MW400.07 g/mol
LogP5.04
Rot. Bonds4

About 3-bromo-N-[(4-bromo-3-methylphenyl)methyl]-4-nitroaniline

3-bromo-N-[(4-bromo-3-methylphenyl)methyl]-4-nitroaniline (PubChem CID 82862126) has the molecular formula C14H12Br2N2O2 and a molecular weight of 400.07 g/mol. Its IUPAC name is 3-bromo-N-[(4-bromo-3-methylphenyl)methyl]-4-nitroaniline.

Molecular Properties

Compound Name3-bromo-N-[(4-bromo-3-methylphenyl)methyl]-4-nitroaniline
PubChem CID82862126
Molecular FormulaC14H12Br2N2O2
Molecular Weight400.07 g/mol
Exact Mass397.93
IUPAC Name3-bromo-N-[(4-bromo-3-methylphenyl)methyl]-4-nitroaniline
SMILESCc1cc(CNc2ccc([N+](=O)[O-])c(Br)c2)ccc1Br
InChIInChI=1S/C14H12Br2N2O2/c1-9-6-10(2-4-12(9)15)8-17-11-3-5-14(18(19)20)13(16)7-11/h2-7,17H,8H2,1H3
InChIKeyOKWPXGJNNLJKTO-UHFFFAOYSA-N
XLogP5.04
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.07
LogP ≤ 55.04
H-Bond Donors ≤ 51
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'}

Analyze 3-bromo-N-[(4-bromo-3-methylphenyl)methyl]-4-nitroaniline 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

3-bromo-N-[(4-methylphenyl)methyl]-4-nitroaniline
CID 82864429
3-bromo-N-[(4-bromo-3-fluorophenyl)methyl]-4-nitroaniline
CID 82862201
3-bromo-N-[(3,4-difluorophenyl)methyl]-4-nitroaniline
CID 82861601
N-[(4-bromo-3-fluorophenyl)methyl]-3-methyl-4-nitroaniline
CID 78982385
4-bromo-N-[(4-methoxy-3-methylphenyl)methyl]-3-nitroaniline
CID 79753179
3-bromo-N-[(2-methylphenyl)methyl]-4-nitroaniline
CID 82864865
2-bromo-4-[(3-methyl-4-nitroanilino)methyl]phenol
CID 63047287
N-[(4-bromo-3-fluorophenyl)methyl]-4-methyl-3-nitroaniline
CID 81436605
N-[(4-bromo-3-methylphenyl)methyl]-4-chloro-2-nitroaniline
CID 66474402
3-bromo-N-[(3,5-dichlorophenyl)methyl]-4-nitroaniline
CID 82864277
3-bromo-N-[(4-cyclopropylphenyl)methyl]-4-nitroaniline
CID 82863062
4-[(3-bromo-4-nitroanilino)methyl]benzonitrile
CID 82862348

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(4-bromo-3-methylphenyl)methyl]-4-nitroaniline?
The IUPAC name of 3-bromo-N-[(4-bromo-3-methylphenyl)methyl]-4-nitroaniline (CID 82862126) is 3-bromo-N-[(4-bromo-3-methylphenyl)methyl]-4-nitroaniline.
What is the SMILES notation for 3-bromo-N-[(4-bromo-3-methylphenyl)methyl]-4-nitroaniline?
The canonical SMILES for 3-bromo-N-[(4-bromo-3-methylphenyl)methyl]-4-nitroaniline is Cc1cc(CNc2ccc([N+](=O)[O-])c(Br)c2)ccc1Br.
What is the InChIKey of 3-bromo-N-[(4-bromo-3-methylphenyl)methyl]-4-nitroaniline?
The InChIKey is OKWPXGJNNLJKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2N2O2/c1-9-6-10(2-4-12(9)15)8-17-11-3-5-14(18(19)20)13(16)7-11/h2-7,17H,8H2,1H3.
What are the key properties of 3-bromo-N-[(4-bromo-3-methylphenyl)methyl]-4-nitroaniline?
3-bromo-N-[(4-bromo-3-methylphenyl)methyl]-4-nitroaniline has a molecular weight of 400.07 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(4-bromo-3-methylphenyl)methyl]-4-nitroaniline is sourced from PubChem (CID 82862126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).