3-methyl-5-nitropentanoic acid

C6H11NO4 — CID 21425108

IUPAC3-methyl-5-nitropentanoic acid
SMILESCC(CC[N+](=O)[O-])CC(=O)O
InChIInChI=1S/C6H11NO4/c1-5(4-6(8)9)2-3-7(10)11/h5H,2-4H2,1H3,(H,8,9)
InChIKeyJKDSYNSJJUAWMP-UHFFFAOYSA-N
MW161.16 g/mol
LogP0.76
Rot. Bonds5

About 3-methyl-5-nitropentanoic acid

3-methyl-5-nitropentanoic acid (PubChem CID 21425108) has the molecular formula C6H11NO4 and a molecular weight of 161.16 g/mol. Its IUPAC name is 3-methyl-5-nitropentanoic acid.

Molecular Properties

Compound Name3-methyl-5-nitropentanoic acid
PubChem CID21425108
Molecular FormulaC6H11NO4
Molecular Weight161.16 g/mol
Exact Mass161.07
IUPAC Name3-methyl-5-nitropentanoic acid
SMILESCC(CC[N+](=O)[O-])CC(=O)O
InChIInChI=1S/C6H11NO4/c1-5(4-6(8)9)2-3-7(10)11/h5H,2-4H2,1H3,(H,8,9)
InChIKeyJKDSYNSJJUAWMP-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 3-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

4-Methyl-2-(nitromethyl)pentanoic acid
CID 44452011
Methyl 2-methyl-5-nitrovalerate, (S)-
CID 119026066
methyl (2R)-2-methyl-5-nitropentanoate
CID 134996034
methyl (3R)-3-(hydroxymethyl)-5-nitropentanoate
CID 101855962
(3R,5R)-3,5-dimethyl-6-nitrohexanoic acid
CID 134864962
5-Nitropentanoic acid
CID 15420359
2-Ethyl-3,5-dinitropentanoic acid
CID 20534546
(R)-2-Ethyl-4-nitrobutanoic acid
CID 44464031
gamma-Nitro-alpha-ethylbutyric acid
CID 46223056
3-Methyl-4-nitropentanoic acid
CID 53686212
2-Ethyl-4-nitropentanoic acid
CID 53914626
4-Methyl-5-nitropentanoic acid
CID 54433728

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-nitropentanoic acid?
The IUPAC name of 3-methyl-5-nitropentanoic acid (CID 21425108) is 3-methyl-5-nitropentanoic acid.
What is the SMILES notation for 3-methyl-5-nitropentanoic acid?
The canonical SMILES for 3-methyl-5-nitropentanoic acid is CC(CC[N+](=O)[O-])CC(=O)O.
What is the InChIKey of 3-methyl-5-nitropentanoic acid?
The InChIKey is JKDSYNSJJUAWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO4/c1-5(4-6(8)9)2-3-7(10)11/h5H,2-4H2,1H3,(H,8,9).
What are the key properties of 3-methyl-5-nitropentanoic acid?
3-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 3-methyl-5-nitropentanoic acid is sourced from PubChem (CID 21425108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).