2-methyl-5-nitropentanoic acid

C6H11NO4 — CID 150498188

IUPAC2-methyl-5-nitropentanoic acid
SMILESCC(CCC[N+](=O)[O-])C(=O)O
InChIInChI=1S/C6H11NO4/c1-5(6(8)9)3-2-4-7(10)11/h5H,2-4H2,1H3,(H,8,9)
InChIKeyHXFYKWXHKOVLFE-UHFFFAOYSA-N
MW161.16 g/mol
LogP0.76
Rot. Bonds5

About 2-methyl-5-nitropentanoic acid

2-methyl-5-nitropentanoic acid (PubChem CID 150498188) has the molecular formula C6H11NO4 and a molecular weight of 161.16 g/mol. Its IUPAC name is 2-methyl-5-nitropentanoic acid.

Molecular Properties

Compound Name2-methyl-5-nitropentanoic acid
PubChem CID150498188
Molecular FormulaC6H11NO4
Molecular Weight161.16 g/mol
Exact Mass161.07
IUPAC Name2-methyl-5-nitropentanoic acid
SMILESCC(CCC[N+](=O)[O-])C(=O)O
InChIInChI=1S/C6H11NO4/c1-5(6(8)9)3-2-4-7(10)11/h5H,2-4H2,1H3,(H,8,9)
InChIKeyHXFYKWXHKOVLFE-UHFFFAOYSA-N
XLogP0.76
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 50.76
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-methyl-5-nitropentanoic 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

2,11-dimethyldodecanoic acid
CID 22251841
2,9-dimethyldecanoic acid
CID 22251838
13-nitrotridecan-2-ol
CID 11096871
methanol;2-methylheptanoic acid
CID 174821979
calcium;hydride;2-methylhexanoic acid
CID 173227921
(2R)-6-amino-2-methylhexanoic acid
CID 92976969
heptane;2-methylheptadecanoic acid
CID 175511035
(2S,6S)-6-amino-2-methylheptanoic acid
CID 93493350
3-methyl-5-nitropentanoic acid
CID 21425108
(4S)-4-methyl-6-nitrohexan-3-one
CID 143166775
tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-nitropentanoate
CID 73006760
2-methyloctanoic acid chloride
CID 86745562

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-nitropentanoic acid?
The IUPAC name of 2-methyl-5-nitropentanoic acid (CID 150498188) is 2-methyl-5-nitropentanoic acid.
What is the SMILES notation for 2-methyl-5-nitropentanoic acid?
The canonical SMILES for 2-methyl-5-nitropentanoic acid is CC(CCC[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-methyl-5-nitropentanoic acid?
The InChIKey is HXFYKWXHKOVLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO4/c1-5(6(8)9)3-2-4-7(10)11/h5H,2-4H2,1H3,(H,8,9).
What are the key properties of 2-methyl-5-nitropentanoic acid?
2-methyl-5-nitropentanoic acid has a molecular weight of 161.16 g/mol, XLogP of 0.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-nitropentanoic acid is sourced from PubChem (CID 150498188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).