2-(2-chloro-4-nitroanilino)-4-methylpentanoic acid

C12H15ClN2O4 — CID 55133626

IUPAC2-(2-chloro-4-nitroanilino)-4-methylpentanoic acid
SMILESCC(C)CC(Nc1ccc([N+](=O)[O-])cc1Cl)C(=O)O
InChIInChI=1S/C12H15ClN2O4/c1-7(2)5-11(12(16)17)14-10-4-3-8(15(18)19)6-9(10)13/h3-4,6-7,11,14H,5H2,1-2H3,(H,16,17)
InChIKeyKWYAAORUFYTVJW-UHFFFAOYSA-N
MW286.71 g/mol
LogP3.16
Rot. Bonds6

About 2-(2-chloro-4-nitroanilino)-4-methylpentanoic acid

2-(2-chloro-4-nitroanilino)-4-methylpentanoic acid (PubChem CID 55133626) has the molecular formula C12H15ClN2O4 and a molecular weight of 286.71 g/mol. Its IUPAC name is 2-(2-chloro-4-nitroanilino)-4-methylpentanoic acid.

Molecular Properties

Compound Name2-(2-chloro-4-nitroanilino)-4-methylpentanoic acid
PubChem CID55133626
Molecular FormulaC12H15ClN2O4
Molecular Weight286.71 g/mol
Exact Mass286.07
IUPAC Name2-(2-chloro-4-nitroanilino)-4-methylpentanoic acid
SMILESCC(C)CC(Nc1ccc([N+](=O)[O-])cc1Cl)C(=O)O
InChIInChI=1S/C12H15ClN2O4/c1-7(2)5-11(12(16)17)14-10-4-3-8(15(18)19)6-9(10)13/h3-4,6-7,11,14H,5H2,1-2H3,(H,16,17)
InChIKeyKWYAAORUFYTVJW-UHFFFAOYSA-N
XLogP3.16
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.71
LogP ≤ 53.16
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

(2S)-2-(2-chloro-4-nitroanilino)-4-methylpentanamide
CID 102502036
2-[2-(difluoromethyl)-4-nitroanilino]-4-methylpentanoic acid
CID 63749513
(2S)-2-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-4-methylpentanoic acid
CID 119361773
2-(4-carbamoyl-2-chloroanilino)-4-methylpentanoic acid
CID 55182349
3-(2-chloro-4-nitroanilino)butanamide
CID 115647560
2-N-(2-chloro-4-nitrophenyl)propane-1,2-diamine
CID 63731096
2-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylamino]-4-methylpentanoic acid
CID 122044068
4-methyl-2-(2-nitroanilino)pentanoic acid
CID 55207442
2-chloro-N-(3-ethylpentan-2-yl)-4-nitroaniline
CID 63837104
2-(5-fluoro-2-nitroanilino)-4-methylpentanoic acid
CID 62374033
N-(2-chloro-4-nitrophenyl)-2-methylpropanamide
CID 3512908
(2S)-2-[(2-fluoro-5-nitrobenzoyl)amino]-4-methylpentanoic acid
CID 61137775

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-nitroanilino)-4-methylpentanoic acid?
The IUPAC name of 2-(2-chloro-4-nitroanilino)-4-methylpentanoic acid (CID 55133626) is 2-(2-chloro-4-nitroanilino)-4-methylpentanoic acid.
What is the SMILES notation for 2-(2-chloro-4-nitroanilino)-4-methylpentanoic acid?
The canonical SMILES for 2-(2-chloro-4-nitroanilino)-4-methylpentanoic acid is CC(C)CC(Nc1ccc([N+](=O)[O-])cc1Cl)C(=O)O.
What is the InChIKey of 2-(2-chloro-4-nitroanilino)-4-methylpentanoic acid?
The InChIKey is KWYAAORUFYTVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O4/c1-7(2)5-11(12(16)17)14-10-4-3-8(15(18)19)6-9(10)13/h3-4,6-7,11,14H,5H2,1-2H3,(H,16,17).
What are the key properties of 2-(2-chloro-4-nitroanilino)-4-methylpentanoic acid?
2-(2-chloro-4-nitroanilino)-4-methylpentanoic acid has a molecular weight of 286.71 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-nitroanilino)-4-methylpentanoic acid is sourced from PubChem (CID 55133626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).