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

C13H19NO4 — CID 68617049

IUPAC2-[(1S,6R)-6-(nitromethyl)-3-propan-2-yl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
SMILESCC(C)C1=CC2[C@@H](C1)C[C@]2(CC(=O)O)C[N+](=O)[O-]
InChIInChI=1S/C13H19NO4/c1-8(2)9-3-10-5-13(6-12(15)16,7-14(17)18)11(10)4-9/h4,8,10-11H,3,5-7H2,1-2H3,(H,15,16)/t10-,11?,13-/m0/s1
InChIKeyJLPZXAVIOKFDFT-BJEKPXQXSA-N
MW253.30 g/mol
LogP2.35
Rot. Bonds5

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

2-[(1S,6R)-6-(nitromethyl)-3-propan-2-yl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid (PubChem CID 68617049) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-[(1S,6R)-6-(nitromethyl)-3-propan-2-yl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid.

Molecular Properties

Compound Name2-[(1S,6R)-6-(nitromethyl)-3-propan-2-yl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
PubChem CID68617049
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name2-[(1S,6R)-6-(nitromethyl)-3-propan-2-yl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
SMILESCC(C)C1=CC2[C@@H](C1)C[C@]2(CC(=O)O)C[N+](=O)[O-]
InChIInChI=1S/C13H19NO4/c1-8(2)9-3-10-5-13(6-12(15)16,7-14(17)18)11(10)4-9/h4,8,10-11H,3,5-7H2,1-2H3,(H,15,16)/t10-,11?,13-/m0/s1
InChIKeyJLPZXAVIOKFDFT-BJEKPXQXSA-N
XLogP2.35
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.35
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,6R)-6-(nitromethyl)-3-propan-2-yl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid?
The IUPAC name of 2-[(1S,6R)-6-(nitromethyl)-3-propan-2-yl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid (CID 68617049) is 2-[(1S,6R)-6-(nitromethyl)-3-propan-2-yl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid.
What is the SMILES notation for 2-[(1S,6R)-6-(nitromethyl)-3-propan-2-yl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid?
The canonical SMILES for 2-[(1S,6R)-6-(nitromethyl)-3-propan-2-yl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid is CC(C)C1=CC2[C@@H](C1)C[C@]2(CC(=O)O)C[N+](=O)[O-].
What is the InChIKey of 2-[(1S,6R)-6-(nitromethyl)-3-propan-2-yl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid?
The InChIKey is JLPZXAVIOKFDFT-BJEKPXQXSA-N. The full InChI is InChI=1S/C13H19NO4/c1-8(2)9-3-10-5-13(6-12(15)16,7-14(17)18)11(10)4-9/h4,8,10-11H,3,5-7H2,1-2H3,(H,15,16)/t10-,11?,13-/m0/s1.
What are the key properties of 2-[(1S,6R)-6-(nitromethyl)-3-propan-2-yl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid?
2-[(1S,6R)-6-(nitromethyl)-3-propan-2-yl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid has a molecular weight of 253.30 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,6R)-6-(nitromethyl)-3-propan-2-yl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid is sourced from PubChem (CID 68617049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).