2-nitro-1,6,7,8,9,9a-hexahydrobenzo[7]annulen-5-one

C11H13NO3 — CID 54006698

IUPAC2-nitro-1,6,7,8,9,9a-hexahydrobenzo[7]annulen-5-one
SMILESO=C1CCCCC2CC([N+](=O)[O-])=CC=C12
InChIInChI=1S/C11H13NO3/c13-11-4-2-1-3-8-7-9(12(14)15)5-6-10(8)11/h5-6,8H,1-4,7H2
InChIKeyKPJOUJTZGJNQIM-UHFFFAOYSA-N
MW207.23 g/mol
LogP2.24
Rot. Bonds1

About 2-nitro-1,6,7,8,9,9a-hexahydrobenzo[7]annulen-5-one

2-nitro-1,6,7,8,9,9a-hexahydrobenzo[7]annulen-5-one (PubChem CID 54006698) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is 2-nitro-1,6,7,8,9,9a-hexahydrobenzo[7]annulen-5-one.

Molecular Properties

Compound Name2-nitro-1,6,7,8,9,9a-hexahydrobenzo[7]annulen-5-one
PubChem CID54006698
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name2-nitro-1,6,7,8,9,9a-hexahydrobenzo[7]annulen-5-one
SMILESO=C1CCCCC2CC([N+](=O)[O-])=CC=C12
InChIInChI=1S/C11H13NO3/c13-11-4-2-1-3-8-7-9(12(14)15)5-6-10(8)11/h5-6,8H,1-4,7H2
InChIKeyKPJOUJTZGJNQIM-UHFFFAOYSA-N
XLogP2.24
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-nitro-1,6,7,8,9,9a-hexahydrobenzo[7]annulen-5-one?
The IUPAC name of 2-nitro-1,6,7,8,9,9a-hexahydrobenzo[7]annulen-5-one (CID 54006698) is 2-nitro-1,6,7,8,9,9a-hexahydrobenzo[7]annulen-5-one.
What is the SMILES notation for 2-nitro-1,6,7,8,9,9a-hexahydrobenzo[7]annulen-5-one?
The canonical SMILES for 2-nitro-1,6,7,8,9,9a-hexahydrobenzo[7]annulen-5-one is O=C1CCCCC2CC([N+](=O)[O-])=CC=C12.
What is the InChIKey of 2-nitro-1,6,7,8,9,9a-hexahydrobenzo[7]annulen-5-one?
The InChIKey is KPJOUJTZGJNQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c13-11-4-2-1-3-8-7-9(12(14)15)5-6-10(8)11/h5-6,8H,1-4,7H2.
What are the key properties of 2-nitro-1,6,7,8,9,9a-hexahydrobenzo[7]annulen-5-one?
2-nitro-1,6,7,8,9,9a-hexahydrobenzo[7]annulen-5-one has a molecular weight of 207.23 g/mol, XLogP of 2.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-1,6,7,8,9,9a-hexahydrobenzo[7]annulen-5-one is sourced from PubChem (CID 54006698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).