N-bromo-N-(4-methyl-3-nitrophenyl)benzamide

C14H11BrN2O3 — CID 87596135

IUPACN-bromo-N-(4-methyl-3-nitrophenyl)benzamide
SMILESCc1ccc(N(Br)C(=O)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H11BrN2O3/c1-10-7-8-12(9-13(10)17(19)20)16(15)14(18)11-5-3-2-4-6-11/h2-9H,1H3
InChIKeyBMULLHXTAXCGIZ-UHFFFAOYSA-N
MW335.16 g/mol
LogP3.86
Rot. Bonds3

About N-bromo-N-(4-methyl-3-nitrophenyl)benzamide

N-bromo-N-(4-methyl-3-nitrophenyl)benzamide (PubChem CID 87596135) has the molecular formula C14H11BrN2O3 and a molecular weight of 335.16 g/mol. Its IUPAC name is N-bromo-N-(4-methyl-3-nitrophenyl)benzamide.

Molecular Properties

Compound NameN-bromo-N-(4-methyl-3-nitrophenyl)benzamide
PubChem CID87596135
Molecular FormulaC14H11BrN2O3
Molecular Weight335.16 g/mol
Exact Mass334.00
IUPAC NameN-bromo-N-(4-methyl-3-nitrophenyl)benzamide
SMILESCc1ccc(N(Br)C(=O)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H11BrN2O3/c1-10-7-8-12(9-13(10)17(19)20)16(15)14(18)11-5-3-2-4-6-11/h2-9H,1H3
InChIKeyBMULLHXTAXCGIZ-UHFFFAOYSA-N
XLogP3.86
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.16
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methyl-3-nitrophenyl)-3-phenylpropane-1,3-dione
CID 43138906
N,4-dimethyl-3-nitro-N-(1-phenylethyl)benzamide
CID 46564802
bis(4-methyl-3-nitrophenyl)methanone
CID 2259929
3-methyl-4-nitro-N-phenylbenzohydrazide
CID 54532028
(E)-[(4-methyl-3-nitrophenyl)-phenylmethylidene]hydrazine
CID 10106404
1-methyl-2-nitro-4-phenylbenzene
CID 12909826
N-(benzenesulfonyl)-N-(4-ethylphenyl)-4-methyl-3-nitrobenzamide
CID 19211337
4-methyl-N-[(2-methyl-1-phenylpropylidene)amino]-3-nitrobenzamide
CID 4183626
[4-[[benzyl-(4-methyl-3-nitrobenzoyl)amino]methyl]phenyl] methanesulfonate
CID 3563140
N,3-dimethyl-4-nitro-N-(1-phenylethyl)benzamide
CID 51188121
[(Z)-[amino(phenyl)methylidene]amino] 4-methyl-3-nitrobenzoate
CID 19289947
ethane;4-methyl-3-nitrobenzamide
CID 143806264

Frequently Asked Questions

What is the IUPAC name of N-bromo-N-(4-methyl-3-nitrophenyl)benzamide?
The IUPAC name of N-bromo-N-(4-methyl-3-nitrophenyl)benzamide (CID 87596135) is N-bromo-N-(4-methyl-3-nitrophenyl)benzamide.
What is the SMILES notation for N-bromo-N-(4-methyl-3-nitrophenyl)benzamide?
The canonical SMILES for N-bromo-N-(4-methyl-3-nitrophenyl)benzamide is Cc1ccc(N(Br)C(=O)c2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of N-bromo-N-(4-methyl-3-nitrophenyl)benzamide?
The InChIKey is BMULLHXTAXCGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2O3/c1-10-7-8-12(9-13(10)17(19)20)16(15)14(18)11-5-3-2-4-6-11/h2-9H,1H3.
What are the key properties of N-bromo-N-(4-methyl-3-nitrophenyl)benzamide?
N-bromo-N-(4-methyl-3-nitrophenyl)benzamide has a molecular weight of 335.16 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-bromo-N-(4-methyl-3-nitrophenyl)benzamide is sourced from PubChem (CID 87596135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).