2-[(5-chloro-2-nitrophenyl)methyl]-2-methylpentanoic acid

C13H16ClNO4 — CID 79580228

IUPAC2-[(5-chloro-2-nitrophenyl)methyl]-2-methylpentanoic acid
SMILESCCCC(C)(Cc1cc(Cl)ccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C13H16ClNO4/c1-3-6-13(2,12(16)17)8-9-7-10(14)4-5-11(9)15(18)19/h4-5,7H,3,6,8H2,1-2H3,(H,16,17)
InChIKeySBSAODXETSRXPW-UHFFFAOYSA-N
MW285.73 g/mol
LogP3.68
Rot. Bonds6

About 2-[(5-chloro-2-nitrophenyl)methyl]-2-methylpentanoic acid

2-[(5-chloro-2-nitrophenyl)methyl]-2-methylpentanoic acid (PubChem CID 79580228) has the molecular formula C13H16ClNO4 and a molecular weight of 285.73 g/mol. Its IUPAC name is 2-[(5-chloro-2-nitrophenyl)methyl]-2-methylpentanoic acid.

Molecular Properties

Compound Name2-[(5-chloro-2-nitrophenyl)methyl]-2-methylpentanoic acid
PubChem CID79580228
Molecular FormulaC13H16ClNO4
Molecular Weight285.73 g/mol
Exact Mass285.08
IUPAC Name2-[(5-chloro-2-nitrophenyl)methyl]-2-methylpentanoic acid
SMILESCCCC(C)(Cc1cc(Cl)ccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C13H16ClNO4/c1-3-6-13(2,12(16)17)8-9-7-10(14)4-5-11(9)15(18)19/h4-5,7H,3,6,8H2,1-2H3,(H,16,17)
InChIKeySBSAODXETSRXPW-UHFFFAOYSA-N
XLogP3.68
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 53.68
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'}

Analyze 2-[(5-chloro-2-nitrophenyl)methyl]-2-methylpentanoic acid 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-[(5-chloro-2-nitrophenyl)methyl]-2-methylbutanoic acid
CID 79580401
2-[(5-chloro-2-fluorophenyl)methyl]-2-methylpentanoic acid
CID 103047305
2-[(5-chloro-2-nitrophenyl)methylamino]-2-ethylbutanoic acid
CID 79810159
2-[(4-chloro-2-nitrophenyl)methylamino]-2-methylpentanoic acid
CID 62101780
2-[(4-chloro-2-nitrophenyl)methyl]-2-ethylhexanoic acid
CID 63402651
2-[(2,5-difluorophenyl)methyl]-2-methylpentanoic acid
CID 62740066
2-methyl-2-[(3-nitrophenyl)methyl]pentanoic acid
CID 55106772
ethyl 2-amino-3-[(5-chloro-2-nitrophenyl)methylsulfanyl]propanoate
CID 79580051
2-[(5-chloro-2-nitrophenyl)methyl-methylamino]acetic acid
CID 79580061
2-[(5-chloro-2-nitrophenyl)methyl-methylamino]butanoic acid
CID 79580670
4-(5-chloro-2-nitrophenyl)-3-methoxybutanoic acid
CID 138688122
N-[(5-chloro-2-nitrophenyl)methyl]-2,2-dimethylpropan-1-amine
CID 78998749

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-nitrophenyl)methyl]-2-methylpentanoic acid?
The IUPAC name of 2-[(5-chloro-2-nitrophenyl)methyl]-2-methylpentanoic acid (CID 79580228) is 2-[(5-chloro-2-nitrophenyl)methyl]-2-methylpentanoic acid.
What is the SMILES notation for 2-[(5-chloro-2-nitrophenyl)methyl]-2-methylpentanoic acid?
The canonical SMILES for 2-[(5-chloro-2-nitrophenyl)methyl]-2-methylpentanoic acid is CCCC(C)(Cc1cc(Cl)ccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-[(5-chloro-2-nitrophenyl)methyl]-2-methylpentanoic acid?
The InChIKey is SBSAODXETSRXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4/c1-3-6-13(2,12(16)17)8-9-7-10(14)4-5-11(9)15(18)19/h4-5,7H,3,6,8H2,1-2H3,(H,16,17).
What are the key properties of 2-[(5-chloro-2-nitrophenyl)methyl]-2-methylpentanoic acid?
2-[(5-chloro-2-nitrophenyl)methyl]-2-methylpentanoic acid has a molecular weight of 285.73 g/mol, XLogP of 3.68, 6 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)methyl]-2-methylpentanoic acid is sourced from PubChem (CID 79580228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).