2-[(1R,5S,6S)-3,4-dimethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid

C12H17NO4 — CID 68617824

IUPAC2-[(1R,5S,6S)-3,4-dimethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
SMILESCC1=C(C)[C@@H]2[C@H](C1)C[C@@]2(CC(=O)O)C[N+](=O)[O-]
InChIInChI=1S/C12H17NO4/c1-7-3-9-4-12(5-10(14)15,6-13(16)17)11(9)8(7)2/h9,11H,3-6H2,1-2H3,(H,14,15)/t9-,11-,12-/m1/s1
InChIKeyLYRJCXGVBLULRW-YUSALJHKSA-N
MW239.27 g/mol
LogP2.10
Rot. Bonds4

About 2-[(1R,5S,6S)-3,4-dimethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid

2-[(1R,5S,6S)-3,4-dimethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid (PubChem CID 68617824) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 2-[(1R,5S,6S)-3,4-dimethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid.

Molecular Properties

Compound Name2-[(1R,5S,6S)-3,4-dimethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
PubChem CID68617824
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name2-[(1R,5S,6S)-3,4-dimethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
SMILESCC1=C(C)[C@@H]2[C@H](C1)C[C@@]2(CC(=O)O)C[N+](=O)[O-]
InChIInChI=1S/C12H17NO4/c1-7-3-9-4-12(5-10(14)15,6-13(16)17)11(9)8(7)2/h9,11H,3-6H2,1-2H3,(H,14,15)/t9-,11-,12-/m1/s1
InChIKeyLYRJCXGVBLULRW-YUSALJHKSA-N
XLogP2.10
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5S,6S)-3,4-dimethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid?
The IUPAC name of 2-[(1R,5S,6S)-3,4-dimethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid (CID 68617824) is 2-[(1R,5S,6S)-3,4-dimethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid.
What is the SMILES notation for 2-[(1R,5S,6S)-3,4-dimethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid?
The canonical SMILES for 2-[(1R,5S,6S)-3,4-dimethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid is CC1=C(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,6S)-3,4-dimethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid?
The InChIKey is LYRJCXGVBLULRW-YUSALJHKSA-N. The full InChI is InChI=1S/C12H17NO4/c1-7-3-9-4-12(5-10(14)15,6-13(16)17)11(9)8(7)2/h9,11H,3-6H2,1-2H3,(H,14,15)/t9-,11-,12-/m1/s1.
What are the key properties of 2-[(1R,5S,6S)-3,4-dimethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid?
2-[(1R,5S,6S)-3,4-dimethyl-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, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5S,6S)-3,4-dimethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid is sourced from PubChem (CID 68617824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).