4-[(1S,5S)-5-methyl-7-oxabicyclo[4.1.0]hept-2-en-3-yl]-3-nitropyridine

C12H12N2O3 — CID 90006100

IUPAC4-[(1S,5S)-5-methyl-7-oxabicyclo[4.1.0]hept-2-en-3-yl]-3-nitropyridine
SMILESC[C@H]1CC(c2ccncc2[N+](=O)[O-])=C[C@@H]2OC21
InChIInChI=1S/C12H12N2O3/c1-7-4-8(5-11-12(7)17-11)9-2-3-13-6-10(9)14(15)16/h2-3,5-7,11-12H,4H2,1H3/t7-,11-,12?/m0/s1
InChIKeyBFLJMYUTOXETPQ-KBCWANFGSA-N
MW232.24 g/mol
LogP2.18
Rot. Bonds2

About 4-[(1S,5S)-5-methyl-7-oxabicyclo[4.1.0]hept-2-en-3-yl]-3-nitropyridine

4-[(1S,5S)-5-methyl-7-oxabicyclo[4.1.0]hept-2-en-3-yl]-3-nitropyridine (PubChem CID 90006100) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 4-[(1S,5S)-5-methyl-7-oxabicyclo[4.1.0]hept-2-en-3-yl]-3-nitropyridine.

Molecular Properties

Compound Name4-[(1S,5S)-5-methyl-7-oxabicyclo[4.1.0]hept-2-en-3-yl]-3-nitropyridine
PubChem CID90006100
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name4-[(1S,5S)-5-methyl-7-oxabicyclo[4.1.0]hept-2-en-3-yl]-3-nitropyridine
SMILESC[C@H]1CC(c2ccncc2[N+](=O)[O-])=C[C@@H]2OC21
InChIInChI=1S/C12H12N2O3/c1-7-4-8(5-11-12(7)17-11)9-2-3-13-6-10(9)14(15)16/h2-3,5-7,11-12H,4H2,1H3/t7-,11-,12?/m0/s1
InChIKeyBFLJMYUTOXETPQ-KBCWANFGSA-N
XLogP2.18
TPSA68.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,5S)-5-methyl-7-oxabicyclo[4.1.0]hept-2-en-3-yl]-3-nitropyridine?
The IUPAC name of 4-[(1S,5S)-5-methyl-7-oxabicyclo[4.1.0]hept-2-en-3-yl]-3-nitropyridine (CID 90006100) is 4-[(1S,5S)-5-methyl-7-oxabicyclo[4.1.0]hept-2-en-3-yl]-3-nitropyridine.
What is the SMILES notation for 4-[(1S,5S)-5-methyl-7-oxabicyclo[4.1.0]hept-2-en-3-yl]-3-nitropyridine?
The canonical SMILES for 4-[(1S,5S)-5-methyl-7-oxabicyclo[4.1.0]hept-2-en-3-yl]-3-nitropyridine is C[C@H]1CC(c2ccncc2[N+](=O)[O-])=C[C@@H]2OC21.
What is the InChIKey of 4-[(1S,5S)-5-methyl-7-oxabicyclo[4.1.0]hept-2-en-3-yl]-3-nitropyridine?
The InChIKey is BFLJMYUTOXETPQ-KBCWANFGSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-7-4-8(5-11-12(7)17-11)9-2-3-13-6-10(9)14(15)16/h2-3,5-7,11-12H,4H2,1H3/t7-,11-,12?/m0/s1.
What are the key properties of 4-[(1S,5S)-5-methyl-7-oxabicyclo[4.1.0]hept-2-en-3-yl]-3-nitropyridine?
4-[(1S,5S)-5-methyl-7-oxabicyclo[4.1.0]hept-2-en-3-yl]-3-nitropyridine has a molecular weight of 232.24 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,5S)-5-methyl-7-oxabicyclo[4.1.0]hept-2-en-3-yl]-3-nitropyridine is sourced from PubChem (CID 90006100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).