4-methyl-7-[(3-nitrophenyl)methoxy]chromen-2-one

C17H13NO5 — CID 894515

IUPAC4-methyl-7-[(3-nitrophenyl)methoxy]chromen-2-one
SMILESCc1cc(=O)oc2cc(OCc3cccc([N+](=O)[O-])c3)ccc12
InChIInChI=1S/C17H13NO5/c1-11-7-17(19)23-16-9-14(5-6-15(11)16)22-10-12-3-2-4-13(8-12)18(20)21/h2-9H,10H2,1H3
InChIKeyAFDMKZBWSPXVRV-UHFFFAOYSA-N
MW311.29 g/mol
LogP3.59
Rot. Bonds4

About 4-methyl-7-[(3-nitrophenyl)methoxy]chromen-2-one

4-methyl-7-[(3-nitrophenyl)methoxy]chromen-2-one (PubChem CID 894515) has the molecular formula C17H13NO5 and a molecular weight of 311.29 g/mol. Its IUPAC name is 4-methyl-7-[(3-nitrophenyl)methoxy]chromen-2-one.

Molecular Properties

Compound Name4-methyl-7-[(3-nitrophenyl)methoxy]chromen-2-one
PubChem CID894515
Molecular FormulaC17H13NO5
Molecular Weight311.29 g/mol
Exact Mass311.08
IUPAC Name4-methyl-7-[(3-nitrophenyl)methoxy]chromen-2-one
SMILESCc1cc(=O)oc2cc(OCc3cccc([N+](=O)[O-])c3)ccc12
InChIInChI=1S/C17H13NO5/c1-11-7-17(19)23-16-9-14(5-6-15(11)16)22-10-12-3-2-4-13(8-12)18(20)21/h2-9H,10H2,1H3
InChIKeyAFDMKZBWSPXVRV-UHFFFAOYSA-N
XLogP3.59
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-methyl-7-[(3-nitrophenyl)methoxy]chromen-2-one?
The IUPAC name of 4-methyl-7-[(3-nitrophenyl)methoxy]chromen-2-one (CID 894515) is 4-methyl-7-[(3-nitrophenyl)methoxy]chromen-2-one.
What is the SMILES notation for 4-methyl-7-[(3-nitrophenyl)methoxy]chromen-2-one?
The canonical SMILES for 4-methyl-7-[(3-nitrophenyl)methoxy]chromen-2-one is Cc1cc(=O)oc2cc(OCc3cccc([N+](=O)[O-])c3)ccc12.
What is the InChIKey of 4-methyl-7-[(3-nitrophenyl)methoxy]chromen-2-one?
The InChIKey is AFDMKZBWSPXVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO5/c1-11-7-17(19)23-16-9-14(5-6-15(11)16)22-10-12-3-2-4-13(8-12)18(20)21/h2-9H,10H2,1H3.
What are the key properties of 4-methyl-7-[(3-nitrophenyl)methoxy]chromen-2-one?
4-methyl-7-[(3-nitrophenyl)methoxy]chromen-2-one has a molecular weight of 311.29 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-[(3-nitrophenyl)methoxy]chromen-2-one is sourced from PubChem (CID 894515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).