6-nitrochromen-4-one

C9H5NO4 — CID 847716

IUPAC6-nitrochromen-4-one
SMILESO=c1ccoc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C9H5NO4/c11-8-3-4-14-9-2-1-6(10(12)13)5-7(8)9/h1-5H
InChIKeyORWADBVBOPTYQT-UHFFFAOYSA-N
MW191.14 g/mol
LogP1.70
Rot. Bonds1

About 6-nitrochromen-4-one

6-nitrochromen-4-one (PubChem CID 847716) has the molecular formula C9H5NO4 and a molecular weight of 191.14 g/mol. Its IUPAC name is 6-nitrochromen-4-one.

Molecular Properties

Compound Name6-nitrochromen-4-one
PubChem CID847716
Molecular FormulaC9H5NO4
Molecular Weight191.14 g/mol
Exact Mass191.02
IUPAC Name6-nitrochromen-4-one
SMILESO=c1ccoc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C9H5NO4/c11-8-3-4-14-9-2-1-6(10(12)13)5-7(8)9/h1-5H
InChIKeyORWADBVBOPTYQT-UHFFFAOYSA-N
XLogP1.70
TPSA73.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.14
LogP ≤ 51.70
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 6-nitrochromen-4-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 6-nitrochromen-4-one?
The IUPAC name of 6-nitrochromen-4-one (CID 847716) is 6-nitrochromen-4-one.
What is the SMILES notation for 6-nitrochromen-4-one?
The canonical SMILES for 6-nitrochromen-4-one is O=c1ccoc2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 6-nitrochromen-4-one?
The InChIKey is ORWADBVBOPTYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5NO4/c11-8-3-4-14-9-2-1-6(10(12)13)5-7(8)9/h1-5H.
What are the key properties of 6-nitrochromen-4-one?
6-nitrochromen-4-one has a molecular weight of 191.14 g/mol, XLogP of 1.70, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitrochromen-4-one is sourced from PubChem (CID 847716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).