2-bromo-N-(4-cyano-2-nitrophenyl)-3-methylbutanamide

C12H12BrN3O3 — CID 78965252

IUPAC2-bromo-N-(4-cyano-2-nitrophenyl)-3-methylbutanamide
SMILESCC(C)C(Br)C(=O)Nc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12BrN3O3/c1-7(2)11(13)12(17)15-9-4-3-8(6-14)5-10(9)16(18)19/h3-5,7,11H,1-2H3,(H,15,17)
InChIKeyMVWRBQPULLPXNR-UHFFFAOYSA-N
MW326.15 g/mol
LogP2.82
Rot. Bonds4

About 2-bromo-N-(4-cyano-2-nitrophenyl)-3-methylbutanamide

2-bromo-N-(4-cyano-2-nitrophenyl)-3-methylbutanamide (PubChem CID 78965252) has the molecular formula C12H12BrN3O3 and a molecular weight of 326.15 g/mol. Its IUPAC name is 2-bromo-N-(4-cyano-2-nitrophenyl)-3-methylbutanamide.

Molecular Properties

Compound Name2-bromo-N-(4-cyano-2-nitrophenyl)-3-methylbutanamide
PubChem CID78965252
Molecular FormulaC12H12BrN3O3
Molecular Weight326.15 g/mol
Exact Mass325.01
IUPAC Name2-bromo-N-(4-cyano-2-nitrophenyl)-3-methylbutanamide
SMILESCC(C)C(Br)C(=O)Nc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12BrN3O3/c1-7(2)11(13)12(17)15-9-4-3-8(6-14)5-10(9)16(18)19/h3-5,7,11H,1-2H3,(H,15,17)
InChIKeyMVWRBQPULLPXNR-UHFFFAOYSA-N
XLogP2.82
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.15
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

2-cyano-N-(4-cyano-2-nitrophenyl)propanamide
CID 107856935
2-bromo-N-(4-hydroxy-2-nitrophenyl)-3-methylbutanamide
CID 43695620
(2R)-2-amino-N-(4-cyano-2-nitrophenyl)-4-methylpentanamide
CID 104903546
3-amino-N-(4-cyano-2-nitrophenyl)-2-methoxypropanamide
CID 106112938
2-amino-N-(4-cyano-2-nitrophenyl)pentanamide
CID 78965671
4-(2-methylpentan-3-ylamino)-3-nitrobenzonitrile
CID 47392278
3-(4-cyano-2-nitrophenyl)-1-ethyl-1-methylurea
CID 116656212
4-(3,5-dimethylanilino)-3-nitrobenzonitrile
CID 47115334
3-nitro-4-(2,3,3-trimethylbutylamino)benzonitrile
CID 78966756
2-bromo-N-(2-hydroxy-5-nitrophenyl)-3-methylbutanamide
CID 52988833
4-(4-cyano-2-nitroanilino)-2-methylbutanoic acid
CID 80539410
(2S)-2-(4-cyano-2-nitroanilino)-N-cyclopentylpropanamide
CID 94795882

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(4-cyano-2-nitrophenyl)-3-methylbutanamide?
The IUPAC name of 2-bromo-N-(4-cyano-2-nitrophenyl)-3-methylbutanamide (CID 78965252) is 2-bromo-N-(4-cyano-2-nitrophenyl)-3-methylbutanamide.
What is the SMILES notation for 2-bromo-N-(4-cyano-2-nitrophenyl)-3-methylbutanamide?
The canonical SMILES for 2-bromo-N-(4-cyano-2-nitrophenyl)-3-methylbutanamide is CC(C)C(Br)C(=O)Nc1ccc(C#N)cc1[N+](=O)[O-].
What is the InChIKey of 2-bromo-N-(4-cyano-2-nitrophenyl)-3-methylbutanamide?
The InChIKey is MVWRBQPULLPXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O3/c1-7(2)11(13)12(17)15-9-4-3-8(6-14)5-10(9)16(18)19/h3-5,7,11H,1-2H3,(H,15,17).
What are the key properties of 2-bromo-N-(4-cyano-2-nitrophenyl)-3-methylbutanamide?
2-bromo-N-(4-cyano-2-nitrophenyl)-3-methylbutanamide has a molecular weight of 326.15 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(4-cyano-2-nitrophenyl)-3-methylbutanamide is sourced from PubChem (CID 78965252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).