4-nitro-5,7,8,9-tetrahydrobenzo[7]annulen-6-one

C11H11NO3 — CID 22620551

IUPAC4-nitro-5,7,8,9-tetrahydrobenzo[7]annulen-6-one
SMILESO=C1CCCc2cccc([N+](=O)[O-])c2C1
InChIInChI=1S/C11H11NO3/c13-9-5-1-3-8-4-2-6-11(12(14)15)10(8)7-9/h2,4,6H,1,3,5,7H2
InChIKeyGRTBHWWLHXICBM-UHFFFAOYSA-N
MW205.21 g/mol
LogP2.04
Rot. Bonds1

About 4-nitro-5,7,8,9-tetrahydrobenzo[7]annulen-6-one

4-nitro-5,7,8,9-tetrahydrobenzo[7]annulen-6-one (PubChem CID 22620551) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is 4-nitro-5,7,8,9-tetrahydrobenzo[7]annulen-6-one.

Molecular Properties

Compound Name4-nitro-5,7,8,9-tetrahydrobenzo[7]annulen-6-one
PubChem CID22620551
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Name4-nitro-5,7,8,9-tetrahydrobenzo[7]annulen-6-one
SMILESO=C1CCCc2cccc([N+](=O)[O-])c2C1
InChIInChI=1S/C11H11NO3/c13-9-5-1-3-8-4-2-6-11(12(14)15)10(8)7-9/h2,4,6H,1,3,5,7H2
InChIKeyGRTBHWWLHXICBM-UHFFFAOYSA-N
XLogP2.04
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 52.04
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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Frequently Asked Questions

What is the IUPAC name of 4-nitro-5,7,8,9-tetrahydrobenzo[7]annulen-6-one?
The IUPAC name of 4-nitro-5,7,8,9-tetrahydrobenzo[7]annulen-6-one (CID 22620551) is 4-nitro-5,7,8,9-tetrahydrobenzo[7]annulen-6-one.
What is the SMILES notation for 4-nitro-5,7,8,9-tetrahydrobenzo[7]annulen-6-one?
The canonical SMILES for 4-nitro-5,7,8,9-tetrahydrobenzo[7]annulen-6-one is O=C1CCCc2cccc([N+](=O)[O-])c2C1.
What is the InChIKey of 4-nitro-5,7,8,9-tetrahydrobenzo[7]annulen-6-one?
The InChIKey is GRTBHWWLHXICBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c13-9-5-1-3-8-4-2-6-11(12(14)15)10(8)7-9/h2,4,6H,1,3,5,7H2.
What are the key properties of 4-nitro-5,7,8,9-tetrahydrobenzo[7]annulen-6-one?
4-nitro-5,7,8,9-tetrahydrobenzo[7]annulen-6-one has a molecular weight of 205.21 g/mol, XLogP of 2.04, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-5,7,8,9-tetrahydrobenzo[7]annulen-6-one is sourced from PubChem (CID 22620551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).