4-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol

C11H13NO3 — CID 140896345

IUPAC4-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol
SMILESO=[N+]([O-])c1c(O)ccc2c1CCCCC2
InChIInChI=1S/C11H13NO3/c13-10-7-6-8-4-2-1-3-5-9(8)11(10)12(14)15/h6-7,13H,1-5H2
InChIKeyXZXHUTZJBYUZKG-UHFFFAOYSA-N
MW207.23 g/mol
LogP2.57
Rot. Bonds1

About 4-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol

4-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol (PubChem CID 140896345) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is 4-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol.

Molecular Properties

Compound Name4-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol
PubChem CID140896345
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name4-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol
SMILESO=[N+]([O-])c1c(O)ccc2c1CCCCC2
InChIInChI=1S/C11H13NO3/c13-10-7-6-8-4-2-1-3-5-9(8)11(10)12(14)15/h6-7,13H,1-5H2
InChIKeyXZXHUTZJBYUZKG-UHFFFAOYSA-N
XLogP2.57
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 52.57
H-Bond Donors ≤ 51
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-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol?
The IUPAC name of 4-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol (CID 140896345) is 4-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol.
What is the SMILES notation for 4-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol?
The canonical SMILES for 4-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol is O=[N+]([O-])c1c(O)ccc2c1CCCCC2.
What is the InChIKey of 4-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol?
The InChIKey is XZXHUTZJBYUZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c13-10-7-6-8-4-2-1-3-5-9(8)11(10)12(14)15/h6-7,13H,1-5H2.
What are the key properties of 4-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol?
4-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol has a molecular weight of 207.23 g/mol, XLogP of 2.57, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol is sourced from PubChem (CID 140896345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).