2-nitrobenzo[f]chromen-3-one

C13H7NO4 — CID 13399886

IUPAC2-nitrobenzo[f]chromen-3-one
SMILESO=c1oc2ccc3ccccc3c2cc1[N+](=O)[O-]
InChIInChI=1S/C13H7NO4/c15-13-11(14(16)17)7-10-9-4-2-1-3-8(9)5-6-12(10)18-13/h1-7H
InChIKeyWOJDEXAGEQSIJK-UHFFFAOYSA-N
MW241.20 g/mol
LogP2.85
Rot. Bonds1

About 2-nitrobenzo[f]chromen-3-one

2-nitrobenzo[f]chromen-3-one (PubChem CID 13399886) has the molecular formula C13H7NO4 and a molecular weight of 241.20 g/mol. Its IUPAC name is 2-nitrobenzo[f]chromen-3-one.

Molecular Properties

Compound Name2-nitrobenzo[f]chromen-3-one
PubChem CID13399886
Molecular FormulaC13H7NO4
Molecular Weight241.20 g/mol
Exact Mass241.04
IUPAC Name2-nitrobenzo[f]chromen-3-one
SMILESO=c1oc2ccc3ccccc3c2cc1[N+](=O)[O-]
InChIInChI=1S/C13H7NO4/c15-13-11(14(16)17)7-10-9-4-2-1-3-8(9)5-6-12(10)18-13/h1-7H
InChIKeyWOJDEXAGEQSIJK-UHFFFAOYSA-N
XLogP2.85
TPSA73.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.20
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-nitrobenzo[f]chromen-3-one?
The IUPAC name of 2-nitrobenzo[f]chromen-3-one (CID 13399886) is 2-nitrobenzo[f]chromen-3-one.
What is the SMILES notation for 2-nitrobenzo[f]chromen-3-one?
The canonical SMILES for 2-nitrobenzo[f]chromen-3-one is O=c1oc2ccc3ccccc3c2cc1[N+](=O)[O-].
What is the InChIKey of 2-nitrobenzo[f]chromen-3-one?
The InChIKey is WOJDEXAGEQSIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7NO4/c15-13-11(14(16)17)7-10-9-4-2-1-3-8(9)5-6-12(10)18-13/h1-7H.
What are the key properties of 2-nitrobenzo[f]chromen-3-one?
2-nitrobenzo[f]chromen-3-one has a molecular weight of 241.20 g/mol, XLogP of 2.85, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitrobenzo[f]chromen-3-one is sourced from PubChem (CID 13399886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).