2-(3-bromoanilino)-N-(4,5-dimethyl-2-nitrophenyl)acetamide

C16H16BrN3O3 — CID 9080395

IUPAC2-(3-bromoanilino)-N-(4,5-dimethyl-2-nitrophenyl)acetamide
SMILESCc1cc(NC(=O)CNc2cccc(Br)c2)c([N+](=O)[O-])cc1C
InChIInChI=1S/C16H16BrN3O3/c1-10-6-14(15(20(22)23)7-11(10)2)19-16(21)9-18-13-5-3-4-12(17)8-13/h3-8,18H,9H2,1-2H3,(H,19,21)
InChIKeyDSZJQGLFRUGFMH-UHFFFAOYSA-N
MW378.23 g/mol
LogP4.02
Rot. Bonds5

About 2-(3-bromoanilino)-N-(4,5-dimethyl-2-nitrophenyl)acetamide

2-(3-bromoanilino)-N-(4,5-dimethyl-2-nitrophenyl)acetamide (PubChem CID 9080395) has the molecular formula C16H16BrN3O3 and a molecular weight of 378.23 g/mol. Its IUPAC name is 2-(3-bromoanilino)-N-(4,5-dimethyl-2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(3-bromoanilino)-N-(4,5-dimethyl-2-nitrophenyl)acetamide
PubChem CID9080395
Molecular FormulaC16H16BrN3O3
Molecular Weight378.23 g/mol
Exact Mass377.04
IUPAC Name2-(3-bromoanilino)-N-(4,5-dimethyl-2-nitrophenyl)acetamide
SMILESCc1cc(NC(=O)CNc2cccc(Br)c2)c([N+](=O)[O-])cc1C
InChIInChI=1S/C16H16BrN3O3/c1-10-6-14(15(20(22)23)7-11(10)2)19-16(21)9-18-13-5-3-4-12(17)8-13/h3-8,18H,9H2,1-2H3,(H,19,21)
InChIKeyDSZJQGLFRUGFMH-UHFFFAOYSA-N
XLogP4.02
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.23
LogP ≤ 54.02
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

2-anilino-N-(4-bromo-2-nitrophenyl)acetamide
CID 60860936
N-(3-bromophenyl)-2-(2-methyl-3-nitroanilino)acetamide
CID 9102349
2-(3-bromoanilino)-N-(2-chloro-4-methylphenyl)acetamide
CID 9080359
2-(3-bromoanilino)-N-(4-bromo-2-fluorophenyl)acetamide
CID 9080342
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 7842607
N-(4,5-dimethyl-2-nitrophenyl)-2-(propan-2-ylamino)acetamide
CID 60641044
N-(4-bromo-2-methylphenyl)-2-(2,4-dinitroanilino)acetamide
CID 9185550
2-[[2-(3-bromoanilino)acetyl]amino]benzamide
CID 54840155
2-anilino-N-(2-methyl-3-nitrophenyl)acetamide
CID 60646897
2-(3-bromoanilino)-N-(4-chloro-2,5-dimethoxyphenyl)acetamide
CID 42026315
N-(3-bromophenyl)-4-methyl-2-(methylamino)-5-nitrobenzamide
CID 156635606
2-(2-bromophenoxy)-N-(4,5-dimethyl-2-nitrophenyl)acetamide
CID 7466857

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromoanilino)-N-(4,5-dimethyl-2-nitrophenyl)acetamide?
The IUPAC name of 2-(3-bromoanilino)-N-(4,5-dimethyl-2-nitrophenyl)acetamide (CID 9080395) is 2-(3-bromoanilino)-N-(4,5-dimethyl-2-nitrophenyl)acetamide.
What is the SMILES notation for 2-(3-bromoanilino)-N-(4,5-dimethyl-2-nitrophenyl)acetamide?
The canonical SMILES for 2-(3-bromoanilino)-N-(4,5-dimethyl-2-nitrophenyl)acetamide is Cc1cc(NC(=O)CNc2cccc(Br)c2)c([N+](=O)[O-])cc1C.
What is the InChIKey of 2-(3-bromoanilino)-N-(4,5-dimethyl-2-nitrophenyl)acetamide?
The InChIKey is DSZJQGLFRUGFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O3/c1-10-6-14(15(20(22)23)7-11(10)2)19-16(21)9-18-13-5-3-4-12(17)8-13/h3-8,18H,9H2,1-2H3,(H,19,21).
What are the key properties of 2-(3-bromoanilino)-N-(4,5-dimethyl-2-nitrophenyl)acetamide?
2-(3-bromoanilino)-N-(4,5-dimethyl-2-nitrophenyl)acetamide has a molecular weight of 378.23 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromoanilino)-N-(4,5-dimethyl-2-nitrophenyl)acetamide is sourced from PubChem (CID 9080395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).