6-nitro-3-(pyrazole-1-carbonyl)chromen-2-one

C13H7N3O5 — CID 1245763

IUPAC6-nitro-3-(pyrazole-1-carbonyl)chromen-2-one
SMILESO=C(c1cc2cc([N+](=O)[O-])ccc2oc1=O)n1cccn1
InChIInChI=1S/C13H7N3O5/c17-12(15-5-1-4-14-15)10-7-8-6-9(16(19)20)2-3-11(8)21-13(10)18/h1-7H
InChIKeyCRVMXEUKMAQGFY-UHFFFAOYSA-N
MW285.22 g/mol
LogP1.59
Rot. Bonds2

About 6-nitro-3-(pyrazole-1-carbonyl)chromen-2-one

6-nitro-3-(pyrazole-1-carbonyl)chromen-2-one (PubChem CID 1245763) has the molecular formula C13H7N3O5 and a molecular weight of 285.22 g/mol. Its IUPAC name is 6-nitro-3-(pyrazole-1-carbonyl)chromen-2-one.

Molecular Properties

Compound Name6-nitro-3-(pyrazole-1-carbonyl)chromen-2-one
PubChem CID1245763
Molecular FormulaC13H7N3O5
Molecular Weight285.22 g/mol
Exact Mass285.04
IUPAC Name6-nitro-3-(pyrazole-1-carbonyl)chromen-2-one
SMILESO=C(c1cc2cc([N+](=O)[O-])ccc2oc1=O)n1cccn1
InChIInChI=1S/C13H7N3O5/c17-12(15-5-1-4-14-15)10-7-8-6-9(16(19)20)2-3-11(8)21-13(10)18/h1-7H
InChIKeyCRVMXEUKMAQGFY-UHFFFAOYSA-N
XLogP1.59
TPSA108.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.22
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of 6-nitro-3-(pyrazole-1-carbonyl)chromen-2-one?
The IUPAC name of 6-nitro-3-(pyrazole-1-carbonyl)chromen-2-one (CID 1245763) is 6-nitro-3-(pyrazole-1-carbonyl)chromen-2-one.
What is the SMILES notation for 6-nitro-3-(pyrazole-1-carbonyl)chromen-2-one?
The canonical SMILES for 6-nitro-3-(pyrazole-1-carbonyl)chromen-2-one is O=C(c1cc2cc([N+](=O)[O-])ccc2oc1=O)n1cccn1.
What is the InChIKey of 6-nitro-3-(pyrazole-1-carbonyl)chromen-2-one?
The InChIKey is CRVMXEUKMAQGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7N3O5/c17-12(15-5-1-4-14-15)10-7-8-6-9(16(19)20)2-3-11(8)21-13(10)18/h1-7H.
What are the key properties of 6-nitro-3-(pyrazole-1-carbonyl)chromen-2-one?
6-nitro-3-(pyrazole-1-carbonyl)chromen-2-one has a molecular weight of 285.22 g/mol, XLogP of 1.59, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-3-(pyrazole-1-carbonyl)chromen-2-one is sourced from PubChem (CID 1245763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).