6-methyl-3-(4-nitrophenyl)chromen-2-one

C16H11NO4 — CID 118724438

IUPAC6-methyl-3-(4-nitrophenyl)chromen-2-one
SMILESCc1ccc2oc(=O)c(-c3ccc([N+](=O)[O-])cc3)cc2c1
InChIInChI=1S/C16H11NO4/c1-10-2-7-15-12(8-10)9-14(16(18)21-15)11-3-5-13(6-4-11)17(19)20/h2-9H,1H3
InChIKeyXGJDMHWEDXLYCE-UHFFFAOYSA-N
MW281.27 g/mol
LogP3.68
Rot. Bonds2

About 6-methyl-3-(4-nitrophenyl)chromen-2-one

6-methyl-3-(4-nitrophenyl)chromen-2-one (PubChem CID 118724438) has the molecular formula C16H11NO4 and a molecular weight of 281.27 g/mol. Its IUPAC name is 6-methyl-3-(4-nitrophenyl)chromen-2-one.

Molecular Properties

Compound Name6-methyl-3-(4-nitrophenyl)chromen-2-one
PubChem CID118724438
Molecular FormulaC16H11NO4
Molecular Weight281.27 g/mol
Exact Mass281.07
IUPAC Name6-methyl-3-(4-nitrophenyl)chromen-2-one
SMILESCc1ccc2oc(=O)c(-c3ccc([N+](=O)[O-])cc3)cc2c1
InChIInChI=1S/C16H11NO4/c1-10-2-7-15-12(8-10)9-14(16(18)21-15)11-3-5-13(6-4-11)17(19)20/h2-9H,1H3
InChIKeyXGJDMHWEDXLYCE-UHFFFAOYSA-N
XLogP3.68
TPSA73.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 53.68
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'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-(4-nitrophenyl)chromen-2-one?
The IUPAC name of 6-methyl-3-(4-nitrophenyl)chromen-2-one (CID 118724438) is 6-methyl-3-(4-nitrophenyl)chromen-2-one.
What is the SMILES notation for 6-methyl-3-(4-nitrophenyl)chromen-2-one?
The canonical SMILES for 6-methyl-3-(4-nitrophenyl)chromen-2-one is Cc1ccc2oc(=O)c(-c3ccc([N+](=O)[O-])cc3)cc2c1.
What is the InChIKey of 6-methyl-3-(4-nitrophenyl)chromen-2-one?
The InChIKey is XGJDMHWEDXLYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO4/c1-10-2-7-15-12(8-10)9-14(16(18)21-15)11-3-5-13(6-4-11)17(19)20/h2-9H,1H3.
What are the key properties of 6-methyl-3-(4-nitrophenyl)chromen-2-one?
6-methyl-3-(4-nitrophenyl)chromen-2-one has a molecular weight of 281.27 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-(4-nitrophenyl)chromen-2-one is sourced from PubChem (CID 118724438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).