2-nitro-2-prop-2-enylheptanoic acid

C10H17NO4 — CID 56998649

IUPAC2-nitro-2-prop-2-enylheptanoic acid
SMILESC=CCC(CCCCC)(C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C10H17NO4/c1-3-5-6-8-10(7-4-2,9(12)13)11(14)15/h4H,2-3,5-8H2,1H3,(H,12,13)
InChIKeyGRKGNVGQEJLJGO-UHFFFAOYSA-N
MW215.25 g/mol
LogP2.24
Rot. Bonds8

About 2-nitro-2-prop-2-enylheptanoic acid

2-nitro-2-prop-2-enylheptanoic acid (PubChem CID 56998649) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is 2-nitro-2-prop-2-enylheptanoic acid.

Molecular Properties

Compound Name2-nitro-2-prop-2-enylheptanoic acid
PubChem CID56998649
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Name2-nitro-2-prop-2-enylheptanoic acid
SMILESC=CCC(CCCCC)(C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C10H17NO4/c1-3-5-6-8-10(7-4-2,9(12)13)11(14)15/h4H,2-3,5-8H2,1H3,(H,12,13)
InChIKeyGRKGNVGQEJLJGO-UHFFFAOYSA-N
XLogP2.24
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-nitro-2-prop-2-enylheptanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-nitro-2-prop-2-enylheptanoic acid?
The IUPAC name of 2-nitro-2-prop-2-enylheptanoic acid (CID 56998649) is 2-nitro-2-prop-2-enylheptanoic acid.
What is the SMILES notation for 2-nitro-2-prop-2-enylheptanoic acid?
The canonical SMILES for 2-nitro-2-prop-2-enylheptanoic acid is C=CCC(CCCCC)(C(=O)O)[N+](=O)[O-].
What is the InChIKey of 2-nitro-2-prop-2-enylheptanoic acid?
The InChIKey is GRKGNVGQEJLJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO4/c1-3-5-6-8-10(7-4-2,9(12)13)11(14)15/h4H,2-3,5-8H2,1H3,(H,12,13).
What are the key properties of 2-nitro-2-prop-2-enylheptanoic acid?
2-nitro-2-prop-2-enylheptanoic acid has a molecular weight of 215.25 g/mol, XLogP of 2.24, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-2-prop-2-enylheptanoic acid is sourced from PubChem (CID 56998649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).