3-[(3-bromophenyl)methylamino]-4-nitrobenzamide

C14H12BrN3O3 — CID 82991880

IUPAC3-[(3-bromophenyl)methylamino]-4-nitrobenzamide
SMILESNC(=O)c1ccc([N+](=O)[O-])c(NCc2cccc(Br)c2)c1
InChIInChI=1S/C14H12BrN3O3/c15-11-3-1-2-9(6-11)8-17-12-7-10(14(16)19)4-5-13(12)18(20)21/h1-7,17H,8H2,(H2,16,19)
InChIKeyYDCBZSCKYRQIBC-UHFFFAOYSA-N
MW350.17 g/mol
LogP3.07
Rot. Bonds5

About 3-[(3-bromophenyl)methylamino]-4-nitrobenzamide

3-[(3-bromophenyl)methylamino]-4-nitrobenzamide (PubChem CID 82991880) has the molecular formula C14H12BrN3O3 and a molecular weight of 350.17 g/mol. Its IUPAC name is 3-[(3-bromophenyl)methylamino]-4-nitrobenzamide.

Molecular Properties

Compound Name3-[(3-bromophenyl)methylamino]-4-nitrobenzamide
PubChem CID82991880
Molecular FormulaC14H12BrN3O3
Molecular Weight350.17 g/mol
Exact Mass349.01
IUPAC Name3-[(3-bromophenyl)methylamino]-4-nitrobenzamide
SMILESNC(=O)c1ccc([N+](=O)[O-])c(NCc2cccc(Br)c2)c1
InChIInChI=1S/C14H12BrN3O3/c15-11-3-1-2-9(6-11)8-17-12-7-10(14(16)19)4-5-13(12)18(20)21/h1-7,17H,8H2,(H2,16,19)
InChIKeyYDCBZSCKYRQIBC-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

N-[(3-bromophenyl)methyl]-5-fluoro-2-nitroaniline
CID 58707323
3-[(4-bromo-3-nitroanilino)methyl]benzamide
CID 79758727
3-[(2-fluorophenyl)methylamino]-4-nitrobenzamide
CID 82991671
4-[(3-methoxyphenyl)methylamino]-3-nitrobenzamide
CID 9111224
N-[(3-bromophenyl)methyl]-3-fluoro-4-nitrobenzamide
CID 62681826
5-bromo-N-[(4-bromophenyl)methyl]-2-nitroaniline
CID 24902998
4-nitro-3-(prop-2-enylamino)benzamide
CID 82995657
N-[(3-bromophenyl)methyl]-3-nitropyridin-4-amine
CID 61401634
2-[(3-bromophenyl)methylamino]-5-nitrobenzonitrile
CID 24903082
3-[(3-chloro-4-nitroanilino)methyl]benzamide
CID 82863102
3-[(3-methyl-4-nitroanilino)methyl]benzamide
CID 60969386
4-nitro-3-(3-sulfamoylpropylamino)benzamide
CID 82995123

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenyl)methylamino]-4-nitrobenzamide?
The IUPAC name of 3-[(3-bromophenyl)methylamino]-4-nitrobenzamide (CID 82991880) is 3-[(3-bromophenyl)methylamino]-4-nitrobenzamide.
What is the SMILES notation for 3-[(3-bromophenyl)methylamino]-4-nitrobenzamide?
The canonical SMILES for 3-[(3-bromophenyl)methylamino]-4-nitrobenzamide is NC(=O)c1ccc([N+](=O)[O-])c(NCc2cccc(Br)c2)c1.
What is the InChIKey of 3-[(3-bromophenyl)methylamino]-4-nitrobenzamide?
The InChIKey is YDCBZSCKYRQIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O3/c15-11-3-1-2-9(6-11)8-17-12-7-10(14(16)19)4-5-13(12)18(20)21/h1-7,17H,8H2,(H2,16,19).
What are the key properties of 3-[(3-bromophenyl)methylamino]-4-nitrobenzamide?
3-[(3-bromophenyl)methylamino]-4-nitrobenzamide 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-[(3-bromophenyl)methylamino]-4-nitrobenzamide is sourced from PubChem (CID 82991880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).