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

C11H15NO4 — CID 68617359

IUPAC2-[(1S,5S,6S)-3-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
SMILESCC1=C[C@@H]2[C@@H](C1)C[C@@]2(CC(=O)O)C[N+](=O)[O-]
InChIInChI=1S/C11H15NO4/c1-7-2-8-4-11(5-10(13)14,6-12(15)16)9(8)3-7/h3,8-9H,2,4-6H2,1H3,(H,13,14)/t8-,9+,11+/m0/s1
InChIKeyBRGQPKGXGWZDIO-IQJOONFLSA-N
MW225.24 g/mol
LogP1.71
Rot. Bonds4

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

2-[(1S,5S,6S)-3-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid (PubChem CID 68617359) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is 2-[(1S,5S,6S)-3-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid.

Molecular Properties

Compound Name2-[(1S,5S,6S)-3-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
PubChem CID68617359
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name2-[(1S,5S,6S)-3-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
SMILESCC1=C[C@@H]2[C@@H](C1)C[C@@]2(CC(=O)O)C[N+](=O)[O-]
InChIInChI=1S/C11H15NO4/c1-7-2-8-4-11(5-10(13)14,6-12(15)16)9(8)3-7/h3,8-9H,2,4-6H2,1H3,(H,13,14)/t8-,9+,11+/m0/s1
InChIKeyBRGQPKGXGWZDIO-IQJOONFLSA-N
XLogP1.71
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 51.71
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5S,6S)-3-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid?
The IUPAC name of 2-[(1S,5S,6S)-3-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid (CID 68617359) is 2-[(1S,5S,6S)-3-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid.
What is the SMILES notation for 2-[(1S,5S,6S)-3-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid?
The canonical SMILES for 2-[(1S,5S,6S)-3-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid is CC1=C[C@@H]2[C@@H](C1)C[C@@]2(CC(=O)O)C[N+](=O)[O-].
What is the InChIKey of 2-[(1S,5S,6S)-3-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid?
The InChIKey is BRGQPKGXGWZDIO-IQJOONFLSA-N. The full InChI is InChI=1S/C11H15NO4/c1-7-2-8-4-11(5-10(13)14,6-12(15)16)9(8)3-7/h3,8-9H,2,4-6H2,1H3,(H,13,14)/t8-,9+,11+/m0/s1.
What are the key properties of 2-[(1S,5S,6S)-3-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid?
2-[(1S,5S,6S)-3-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid has a molecular weight of 225.24 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5S,6S)-3-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid is sourced from PubChem (CID 68617359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).