3-nitro-9H-cyclohepta[c]isochromen-5-one

C14H9NO4 — CID 143893658

IUPAC3-nitro-9H-cyclohepta[c]isochromen-5-one
SMILESO=c1oc2c(c3ccc([N+](=O)[O-])cc13)C=CCC=C2
InChIInChI=1S/C14H9NO4/c16-14-12-8-9(15(17)18)6-7-10(12)11-4-2-1-3-5-13(11)19-14/h2-8H,1H2
InChIKeyKBMJLTDXMLYAGC-UHFFFAOYSA-N
MW255.23 g/mol
LogP3.13
Rot. Bonds1

About 3-nitro-9H-cyclohepta[c]isochromen-5-one

3-nitro-9H-cyclohepta[c]isochromen-5-one (PubChem CID 143893658) has the molecular formula C14H9NO4 and a molecular weight of 255.23 g/mol. Its IUPAC name is 3-nitro-9H-cyclohepta[c]isochromen-5-one.

Molecular Properties

Compound Name3-nitro-9H-cyclohepta[c]isochromen-5-one
PubChem CID143893658
Molecular FormulaC14H9NO4
Molecular Weight255.23 g/mol
Exact Mass255.05
IUPAC Name3-nitro-9H-cyclohepta[c]isochromen-5-one
SMILESO=c1oc2c(c3ccc([N+](=O)[O-])cc13)C=CCC=C2
InChIInChI=1S/C14H9NO4/c16-14-12-8-9(15(17)18)6-7-10(12)11-4-2-1-3-5-13(11)19-14/h2-8H,1H2
InChIKeyKBMJLTDXMLYAGC-UHFFFAOYSA-N
XLogP3.13
TPSA73.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 53.13
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'}

Analyze 3-nitro-9H-cyclohepta[c]isochromen-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-nitro-9H-cyclohepta[c]isochromen-5-one?
The IUPAC name of 3-nitro-9H-cyclohepta[c]isochromen-5-one (CID 143893658) is 3-nitro-9H-cyclohepta[c]isochromen-5-one.
What is the SMILES notation for 3-nitro-9H-cyclohepta[c]isochromen-5-one?
The canonical SMILES for 3-nitro-9H-cyclohepta[c]isochromen-5-one is O=c1oc2c(c3ccc([N+](=O)[O-])cc13)C=CCC=C2.
What is the InChIKey of 3-nitro-9H-cyclohepta[c]isochromen-5-one?
The InChIKey is KBMJLTDXMLYAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9NO4/c16-14-12-8-9(15(17)18)6-7-10(12)11-4-2-1-3-5-13(11)19-14/h2-8H,1H2.
What are the key properties of 3-nitro-9H-cyclohepta[c]isochromen-5-one?
3-nitro-9H-cyclohepta[c]isochromen-5-one has a molecular weight of 255.23 g/mol, XLogP of 3.13, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-9H-cyclohepta[c]isochromen-5-one is sourced from PubChem (CID 143893658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).