7-hydroxy-3-(4-nitrobenzoyl)chromen-2-one

C16H9NO6 — CID 24762091

IUPAC7-hydroxy-3-(4-nitrobenzoyl)chromen-2-one
SMILESO=C(c1ccc([N+](=O)[O-])cc1)c1cc2ccc(O)cc2oc1=O
InChIInChI=1S/C16H9NO6/c18-12-6-3-10-7-13(16(20)23-14(10)8-12)15(19)9-1-4-11(5-2-9)17(21)22/h1-8,18H
InChIKeyLCWGARQQKUWRJK-UHFFFAOYSA-N
MW311.25 g/mol
LogP2.64
Rot. Bonds3

About 7-hydroxy-3-(4-nitrobenzoyl)chromen-2-one

7-hydroxy-3-(4-nitrobenzoyl)chromen-2-one (PubChem CID 24762091) has the molecular formula C16H9NO6 and a molecular weight of 311.25 g/mol. Its IUPAC name is 7-hydroxy-3-(4-nitrobenzoyl)chromen-2-one.

Molecular Properties

Compound Name7-hydroxy-3-(4-nitrobenzoyl)chromen-2-one
PubChem CID24762091
Molecular FormulaC16H9NO6
Molecular Weight311.25 g/mol
Exact Mass311.04
IUPAC Name7-hydroxy-3-(4-nitrobenzoyl)chromen-2-one
SMILESO=C(c1ccc([N+](=O)[O-])cc1)c1cc2ccc(O)cc2oc1=O
InChIInChI=1S/C16H9NO6/c18-12-6-3-10-7-13(16(20)23-14(10)8-12)15(19)9-1-4-11(5-2-9)17(21)22/h1-8,18H
InChIKeyLCWGARQQKUWRJK-UHFFFAOYSA-N
XLogP2.64
TPSA110.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.25
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 7-hydroxy-3-(4-nitrobenzoyl)chromen-2-one?
The IUPAC name of 7-hydroxy-3-(4-nitrobenzoyl)chromen-2-one (CID 24762091) is 7-hydroxy-3-(4-nitrobenzoyl)chromen-2-one.
What is the SMILES notation for 7-hydroxy-3-(4-nitrobenzoyl)chromen-2-one?
The canonical SMILES for 7-hydroxy-3-(4-nitrobenzoyl)chromen-2-one is O=C(c1ccc([N+](=O)[O-])cc1)c1cc2ccc(O)cc2oc1=O.
What is the InChIKey of 7-hydroxy-3-(4-nitrobenzoyl)chromen-2-one?
The InChIKey is LCWGARQQKUWRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9NO6/c18-12-6-3-10-7-13(16(20)23-14(10)8-12)15(19)9-1-4-11(5-2-9)17(21)22/h1-8,18H.
What are the key properties of 7-hydroxy-3-(4-nitrobenzoyl)chromen-2-one?
7-hydroxy-3-(4-nitrobenzoyl)chromen-2-one has a molecular weight of 311.25 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-3-(4-nitrobenzoyl)chromen-2-one is sourced from PubChem (CID 24762091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).