2-(5-chloro-2-nitrophenyl)-4-methylpentanoic acid

C12H14ClNO4 — CID 113428036

IUPAC2-(5-chloro-2-nitrophenyl)-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H14ClNO4/c1-7(2)5-10(12(15)16)9-6-8(13)3-4-11(9)14(17)18/h3-4,6-7,10H,5H2,1-2H3,(H,15,16)
InChIKeyNUOICDUHAPBGJQ-UHFFFAOYSA-N
MW271.70 g/mol
LogP3.46
Rot. Bonds5

About 2-(5-chloro-2-nitrophenyl)-4-methylpentanoic acid

2-(5-chloro-2-nitrophenyl)-4-methylpentanoic acid (PubChem CID 113428036) has the molecular formula C12H14ClNO4 and a molecular weight of 271.70 g/mol. Its IUPAC name is 2-(5-chloro-2-nitrophenyl)-4-methylpentanoic acid.

Molecular Properties

Compound Name2-(5-chloro-2-nitrophenyl)-4-methylpentanoic acid
PubChem CID113428036
Molecular FormulaC12H14ClNO4
Molecular Weight271.70 g/mol
Exact Mass271.06
IUPAC Name2-(5-chloro-2-nitrophenyl)-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H14ClNO4/c1-7(2)5-10(12(15)16)9-6-8(13)3-4-11(9)14(17)18/h3-4,6-7,10H,5H2,1-2H3,(H,15,16)
InChIKeyNUOICDUHAPBGJQ-UHFFFAOYSA-N
XLogP3.46
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(5-chloro-2-nitrophenyl)propan-1-ol
CID 10059144
2-(5-chloro-2-methoxyphenyl)-4-methylpentanoic acid
CID 82089067
3-(5-chloro-2-nitrophenyl)butan-2-ol
CID 115472092
2-(2-fluoro-4-nitrophenyl)-4-methylpentanoic acid
CID 104571746
2-[(5-chloro-2-nitrophenyl)methylsulfinyl]propanoic acid
CID 79580849
(1S,2R)-1-amino-1-(5-chloro-2-nitrophenyl)propan-2-ol;hydrochloride
CID 171268542
2-(2-bromo-4-nitrophenyl)-4-methylpentanoic acid
CID 104571669
methyl (2R)-2-amino-2-(5-chloro-2-nitrophenyl)acetate
CID 171225993
(2S)-2-[(5-chloro-2-nitrophenyl)methylamino]propanoic acid
CID 83194014
(1S,2R)-1-amino-1-(5-chloro-2-nitrophenyl)butan-2-ol
CID 171268543
2-(2-bromo-4-methylpentyl)-4-chloro-1-nitrobenzene
CID 115472121
ethyl 2,3-dibromo-3-(5-chloro-2-nitrophenyl)propanoate
CID 172558148

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-nitrophenyl)-4-methylpentanoic acid?
The IUPAC name of 2-(5-chloro-2-nitrophenyl)-4-methylpentanoic acid (CID 113428036) is 2-(5-chloro-2-nitrophenyl)-4-methylpentanoic acid.
What is the SMILES notation for 2-(5-chloro-2-nitrophenyl)-4-methylpentanoic acid?
The canonical SMILES for 2-(5-chloro-2-nitrophenyl)-4-methylpentanoic acid is CC(C)CC(C(=O)O)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 2-(5-chloro-2-nitrophenyl)-4-methylpentanoic acid?
The InChIKey is NUOICDUHAPBGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO4/c1-7(2)5-10(12(15)16)9-6-8(13)3-4-11(9)14(17)18/h3-4,6-7,10H,5H2,1-2H3,(H,15,16).
What are the key properties of 2-(5-chloro-2-nitrophenyl)-4-methylpentanoic acid?
2-(5-chloro-2-nitrophenyl)-4-methylpentanoic acid has a molecular weight of 271.70 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-nitrophenyl)-4-methylpentanoic acid is sourced from PubChem (CID 113428036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).