3-[(4-bromo-3-nitroanilino)methyl]benzamide

C14H12BrN3O3 — CID 79758727

IUPAC3-[(4-bromo-3-nitroanilino)methyl]benzamide
SMILESNC(=O)c1cccc(CNc2ccc(Br)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C14H12BrN3O3/c15-12-5-4-11(7-13(12)18(20)21)17-8-9-2-1-3-10(6-9)14(16)19/h1-7,17H,8H2,(H2,16,19)
InChIKeyNJTQMQCOGDZZHY-UHFFFAOYSA-N
MW350.17 g/mol
LogP3.07
Rot. Bonds5

About 3-[(4-bromo-3-nitroanilino)methyl]benzamide

3-[(4-bromo-3-nitroanilino)methyl]benzamide (PubChem CID 79758727) has the molecular formula C14H12BrN3O3 and a molecular weight of 350.17 g/mol. Its IUPAC name is 3-[(4-bromo-3-nitroanilino)methyl]benzamide.

Molecular Properties

Compound Name3-[(4-bromo-3-nitroanilino)methyl]benzamide
PubChem CID79758727
Molecular FormulaC14H12BrN3O3
Molecular Weight350.17 g/mol
Exact Mass349.01
IUPAC Name3-[(4-bromo-3-nitroanilino)methyl]benzamide
SMILESNC(=O)c1cccc(CNc2ccc(Br)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C14H12BrN3O3/c15-12-5-4-11(7-13(12)18(20)21)17-8-9-2-1-3-10(6-9)14(16)19/h1-7,17H,8H2,(H2,16,19)
InChIKeyNJTQMQCOGDZZHY-UHFFFAOYSA-N
XLogP3.07
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.17
LogP ≤ 53.07
H-Bond Donors ≤ 52
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'}

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Related Compounds

3-[(3-chloro-4-nitroanilino)methyl]benzamide
CID 82863102
3-[(3-methyl-4-nitroanilino)methyl]benzamide
CID 60969386
4-bromo-N-[(3-chlorophenyl)methyl]-3-nitroaniline
CID 79768308
3-[(3-bromo-4-methylanilino)methyl]benzamide
CID 55201932
4-bromo-N-[(3-methoxyphenyl)methyl]-3-nitroaniline
CID 79768135
3-[(3-bromophenyl)methylamino]-4-nitrobenzamide
CID 82991880
4-bromo-N-[(4-chlorophenyl)methyl]-3-nitroaniline
CID 79767302
4-bromo-N-[(4-ethylphenyl)methyl]-3-nitroaniline
CID 79768069
3-[(naphthalen-2-ylamino)methyl]benzamide
CID 43533069
3-[(3-methyl-4-nitroanilino)methyl]benzoic acid
CID 60893894
3-[(4-tert-butylanilino)methyl]benzamide
CID 28572040
3-[2-(3-cyano-4-nitroanilino)ethyl]benzamide
CID 75523656

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-3-nitroanilino)methyl]benzamide?
The IUPAC name of 3-[(4-bromo-3-nitroanilino)methyl]benzamide (CID 79758727) is 3-[(4-bromo-3-nitroanilino)methyl]benzamide.
What is the SMILES notation for 3-[(4-bromo-3-nitroanilino)methyl]benzamide?
The canonical SMILES for 3-[(4-bromo-3-nitroanilino)methyl]benzamide is NC(=O)c1cccc(CNc2ccc(Br)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 3-[(4-bromo-3-nitroanilino)methyl]benzamide?
The InChIKey is NJTQMQCOGDZZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O3/c15-12-5-4-11(7-13(12)18(20)21)17-8-9-2-1-3-10(6-9)14(16)19/h1-7,17H,8H2,(H2,16,19).
What are the key properties of 3-[(4-bromo-3-nitroanilino)methyl]benzamide?
3-[(4-bromo-3-nitroanilino)methyl]benzamide has a molecular weight of 350.17 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-3-nitroanilino)methyl]benzamide is sourced from PubChem (CID 79758727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).