2-[(1R,5S,6R)-3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid

C12H17NO4 — CID 118181361

IUPAC2-[(1R,5S,6R)-3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
SMILESCCC1=C[C@@H]2[C@H](C1)C[C@]2(CC(=O)O)C[N+](=O)[O-]
InChIInChI=1S/C12H17NO4/c1-2-8-3-9-5-12(6-11(14)15,7-13(16)17)10(9)4-8/h4,9-10H,2-3,5-7H2,1H3,(H,14,15)/t9-,10-,12+/m1/s1
InChIKeyMMLMVKMJQRFBPV-FOGDFJRCSA-N
MW239.27 g/mol
LogP2.10
Rot. Bonds5

About 2-[(1R,5S,6R)-3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid

2-[(1R,5S,6R)-3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid (PubChem CID 118181361) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 2-[(1R,5S,6R)-3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid.

Molecular Properties

Compound Name2-[(1R,5S,6R)-3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
PubChem CID118181361
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name2-[(1R,5S,6R)-3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
SMILESCCC1=C[C@@H]2[C@H](C1)C[C@]2(CC(=O)O)C[N+](=O)[O-]
InChIInChI=1S/C12H17NO4/c1-2-8-3-9-5-12(6-11(14)15,7-13(16)17)10(9)4-8/h4,9-10H,2-3,5-7H2,1H3,(H,14,15)/t9-,10-,12+/m1/s1
InChIKeyMMLMVKMJQRFBPV-FOGDFJRCSA-N
XLogP2.10
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-[(1R,5S,6R)-3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic 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-[(1R,5S,6R)-3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid?
The IUPAC name of 2-[(1R,5S,6R)-3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid (CID 118181361) is 2-[(1R,5S,6R)-3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid.
What is the SMILES notation for 2-[(1R,5S,6R)-3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid?
The canonical SMILES for 2-[(1R,5S,6R)-3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid is CCC1=C[C@@H]2[C@H](C1)C[C@]2(CC(=O)O)C[N+](=O)[O-].
What is the InChIKey of 2-[(1R,5S,6R)-3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid?
The InChIKey is MMLMVKMJQRFBPV-FOGDFJRCSA-N. The full InChI is InChI=1S/C12H17NO4/c1-2-8-3-9-5-12(6-11(14)15,7-13(16)17)10(9)4-8/h4,9-10H,2-3,5-7H2,1H3,(H,14,15)/t9-,10-,12+/m1/s1.
What are the key properties of 2-[(1R,5S,6R)-3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid?
2-[(1R,5S,6R)-3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid has a molecular weight of 239.27 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5S,6R)-3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid is sourced from PubChem (CID 118181361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).