3-(azocane-1-carbonyl)chromen-2-one

C17H19NO3 — CID 6465352

IUPAC3-(azocane-1-carbonyl)chromen-2-one
SMILESO=C(c1cc2ccccc2oc1=O)N1CCCCCCC1
InChIInChI=1S/C17H19NO3/c19-16(18-10-6-2-1-3-7-11-18)14-12-13-8-4-5-9-15(13)21-17(14)20/h4-5,8-9,12H,1-3,6-7,10-11H2
InChIKeyXMRCDHLCDKGJDK-UHFFFAOYSA-N
MW285.34 g/mol
LogP3.20
Rot. Bonds1

About 3-(azocane-1-carbonyl)chromen-2-one

3-(azocane-1-carbonyl)chromen-2-one (PubChem CID 6465352) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 3-(azocane-1-carbonyl)chromen-2-one.

Molecular Properties

Compound Name3-(azocane-1-carbonyl)chromen-2-one
PubChem CID6465352
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name3-(azocane-1-carbonyl)chromen-2-one
SMILESO=C(c1cc2ccccc2oc1=O)N1CCCCCCC1
InChIInChI=1S/C17H19NO3/c19-16(18-10-6-2-1-3-7-11-18)14-12-13-8-4-5-9-15(13)21-17(14)20/h4-5,8-9,12H,1-3,6-7,10-11H2
InChIKeyXMRCDHLCDKGJDK-UHFFFAOYSA-N
XLogP3.20
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(azocane-1-carbonyl)chromen-2-one?
The IUPAC name of 3-(azocane-1-carbonyl)chromen-2-one (CID 6465352) is 3-(azocane-1-carbonyl)chromen-2-one.
What is the SMILES notation for 3-(azocane-1-carbonyl)chromen-2-one?
The canonical SMILES for 3-(azocane-1-carbonyl)chromen-2-one is O=C(c1cc2ccccc2oc1=O)N1CCCCCCC1.
What is the InChIKey of 3-(azocane-1-carbonyl)chromen-2-one?
The InChIKey is XMRCDHLCDKGJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c19-16(18-10-6-2-1-3-7-11-18)14-12-13-8-4-5-9-15(13)21-17(14)20/h4-5,8-9,12H,1-3,6-7,10-11H2.
What are the key properties of 3-(azocane-1-carbonyl)chromen-2-one?
3-(azocane-1-carbonyl)chromen-2-one has a molecular weight of 285.34 g/mol, XLogP of 3.20, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azocane-1-carbonyl)chromen-2-one is sourced from PubChem (CID 6465352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).