(2S)-2-(2-chloro-4-nitroanilino)-4-methylpentanamide

C12H16ClN3O3 — CID 102502036

IUPAC(2S)-2-(2-chloro-4-nitroanilino)-4-methylpentanamide
SMILESCC(C)C[C@H](Nc1ccc([N+](=O)[O-])cc1Cl)C(N)=O
InChIInChI=1S/C12H16ClN3O3/c1-7(2)5-11(12(14)17)15-10-4-3-8(16(18)19)6-9(10)13/h3-4,6-7,11,15H,5H2,1-2H3,(H2,14,17)/t11-/m0/s1
InChIKeyNWRQHDXYXKVXBM-NSHDSACASA-N
MW285.73 g/mol
LogP2.56
Rot. Bonds6

About (2S)-2-(2-chloro-4-nitroanilino)-4-methylpentanamide

(2S)-2-(2-chloro-4-nitroanilino)-4-methylpentanamide (PubChem CID 102502036) has the molecular formula C12H16ClN3O3 and a molecular weight of 285.73 g/mol. Its IUPAC name is (2S)-2-(2-chloro-4-nitroanilino)-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-(2-chloro-4-nitroanilino)-4-methylpentanamide
PubChem CID102502036
Molecular FormulaC12H16ClN3O3
Molecular Weight285.73 g/mol
Exact Mass285.09
IUPAC Name(2S)-2-(2-chloro-4-nitroanilino)-4-methylpentanamide
SMILESCC(C)C[C@H](Nc1ccc([N+](=O)[O-])cc1Cl)C(N)=O
InChIInChI=1S/C12H16ClN3O3/c1-7(2)5-11(12(14)17)15-10-4-3-8(16(18)19)6-9(10)13/h3-4,6-7,11,15H,5H2,1-2H3,(H2,14,17)/t11-/m0/s1
InChIKeyNWRQHDXYXKVXBM-NSHDSACASA-N
XLogP2.56
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 52.56
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'}

Analyze (2S)-2-(2-chloro-4-nitroanilino)-4-methylpentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-chloro-4-nitroanilino)-4-methylpentanoic acid
CID 55133626
3-(2-chloro-4-nitroanilino)butanamide
CID 115647560
2-N-(2-chloro-4-nitrophenyl)propane-1,2-diamine
CID 63731096
2-(2-chloro-4-nitroanilino)-2-(4-fluorophenyl)acetamide
CID 133476330
2-[2-(difluoromethyl)-4-nitroanilino]-4-methylpentanoic acid
CID 63749513
2-chloro-N-(3-ethylpentan-2-yl)-4-nitroaniline
CID 63837104
2-amino-N-(2-chloro-4-nitrophenyl)propanamide
CID 43218156
N-(2-chloro-4-nitrophenyl)-2-methylpropanamide
CID 3512908
(2S)-2-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-4-methylpentanoic acid
CID 119361773
2-chloro-N-(1-methoxypropan-2-yl)-4-nitroaniline
CID 43078501
2-(4-carbamoyl-2-chloroanilino)-4-methylpentanoic acid
CID 55182349
N-(2-chloro-4-nitrophenyl)-4-hydroxypentanamide
CID 79200154

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-chloro-4-nitroanilino)-4-methylpentanamide?
The IUPAC name of (2S)-2-(2-chloro-4-nitroanilino)-4-methylpentanamide (CID 102502036) is (2S)-2-(2-chloro-4-nitroanilino)-4-methylpentanamide.
What is the SMILES notation for (2S)-2-(2-chloro-4-nitroanilino)-4-methylpentanamide?
The canonical SMILES for (2S)-2-(2-chloro-4-nitroanilino)-4-methylpentanamide is CC(C)C[C@H](Nc1ccc([N+](=O)[O-])cc1Cl)C(N)=O.
What is the InChIKey of (2S)-2-(2-chloro-4-nitroanilino)-4-methylpentanamide?
The InChIKey is NWRQHDXYXKVXBM-NSHDSACASA-N. The full InChI is InChI=1S/C12H16ClN3O3/c1-7(2)5-11(12(14)17)15-10-4-3-8(16(18)19)6-9(10)13/h3-4,6-7,11,15H,5H2,1-2H3,(H2,14,17)/t11-/m0/s1.
What are the key properties of (2S)-2-(2-chloro-4-nitroanilino)-4-methylpentanamide?
(2S)-2-(2-chloro-4-nitroanilino)-4-methylpentanamide has a molecular weight of 285.73 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-chloro-4-nitroanilino)-4-methylpentanamide is sourced from PubChem (CID 102502036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).