2-(3-methoxy-4-nitrophenyl)chromen-4-one

C16H11NO5 — CID 10017512

IUPAC2-(3-methoxy-4-nitrophenyl)chromen-4-one
SMILESCOc1cc(-c2cc(=O)c3ccccc3o2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H11NO5/c1-21-16-8-10(6-7-12(16)17(19)20)15-9-13(18)11-4-2-3-5-14(11)22-15/h2-9H,1H3
InChIKeyPXYZRNAKLZWNCF-UHFFFAOYSA-N
MW297.27 g/mol
LogP3.38
Rot. Bonds3

About 2-(3-methoxy-4-nitrophenyl)chromen-4-one

2-(3-methoxy-4-nitrophenyl)chromen-4-one (PubChem CID 10017512) has the molecular formula C16H11NO5 and a molecular weight of 297.27 g/mol. Its IUPAC name is 2-(3-methoxy-4-nitrophenyl)chromen-4-one.

Molecular Properties

Compound Name2-(3-methoxy-4-nitrophenyl)chromen-4-one
PubChem CID10017512
Molecular FormulaC16H11NO5
Molecular Weight297.27 g/mol
Exact Mass297.06
IUPAC Name2-(3-methoxy-4-nitrophenyl)chromen-4-one
SMILESCOc1cc(-c2cc(=O)c3ccccc3o2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H11NO5/c1-21-16-8-10(6-7-12(16)17(19)20)15-9-13(18)11-4-2-3-5-14(11)22-15/h2-9H,1H3
InChIKeyPXYZRNAKLZWNCF-UHFFFAOYSA-N
XLogP3.38
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 2-(3-methoxy-4-nitrophenyl)chromen-4-one?
The IUPAC name of 2-(3-methoxy-4-nitrophenyl)chromen-4-one (CID 10017512) is 2-(3-methoxy-4-nitrophenyl)chromen-4-one.
What is the SMILES notation for 2-(3-methoxy-4-nitrophenyl)chromen-4-one?
The canonical SMILES for 2-(3-methoxy-4-nitrophenyl)chromen-4-one is COc1cc(-c2cc(=O)c3ccccc3o2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-(3-methoxy-4-nitrophenyl)chromen-4-one?
The InChIKey is PXYZRNAKLZWNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO5/c1-21-16-8-10(6-7-12(16)17(19)20)15-9-13(18)11-4-2-3-5-14(11)22-15/h2-9H,1H3.
What are the key properties of 2-(3-methoxy-4-nitrophenyl)chromen-4-one?
2-(3-methoxy-4-nitrophenyl)chromen-4-one has a molecular weight of 297.27 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-4-nitrophenyl)chromen-4-one is sourced from PubChem (CID 10017512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).