3-(azocane-1-carbonyl)-6-chlorochromen-2-one

C17H18ClNO3 — CID 6470846

IUPAC3-(azocane-1-carbonyl)-6-chlorochromen-2-one
SMILESO=C(c1cc2cc(Cl)ccc2oc1=O)N1CCCCCCC1
InChIInChI=1S/C17H18ClNO3/c18-13-6-7-15-12(10-13)11-14(17(21)22-15)16(20)19-8-4-2-1-3-5-9-19/h6-7,10-11H,1-5,8-9H2
InChIKeyWEROTWQMMJFNAV-UHFFFAOYSA-N
MW319.79 g/mol
LogP3.85
Rot. Bonds1

About 3-(azocane-1-carbonyl)-6-chlorochromen-2-one

3-(azocane-1-carbonyl)-6-chlorochromen-2-one (PubChem CID 6470846) has the molecular formula C17H18ClNO3 and a molecular weight of 319.79 g/mol. Its IUPAC name is 3-(azocane-1-carbonyl)-6-chlorochromen-2-one.

Molecular Properties

Compound Name3-(azocane-1-carbonyl)-6-chlorochromen-2-one
PubChem CID6470846
Molecular FormulaC17H18ClNO3
Molecular Weight319.79 g/mol
Exact Mass319.10
IUPAC Name3-(azocane-1-carbonyl)-6-chlorochromen-2-one
SMILESO=C(c1cc2cc(Cl)ccc2oc1=O)N1CCCCCCC1
InChIInChI=1S/C17H18ClNO3/c18-13-6-7-15-12(10-13)11-14(17(21)22-15)16(20)19-8-4-2-1-3-5-9-19/h6-7,10-11H,1-5,8-9H2
InChIKeyWEROTWQMMJFNAV-UHFFFAOYSA-N
XLogP3.85
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 53.85
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)-6-chlorochromen-2-one?
The IUPAC name of 3-(azocane-1-carbonyl)-6-chlorochromen-2-one (CID 6470846) is 3-(azocane-1-carbonyl)-6-chlorochromen-2-one.
What is the SMILES notation for 3-(azocane-1-carbonyl)-6-chlorochromen-2-one?
The canonical SMILES for 3-(azocane-1-carbonyl)-6-chlorochromen-2-one is O=C(c1cc2cc(Cl)ccc2oc1=O)N1CCCCCCC1.
What is the InChIKey of 3-(azocane-1-carbonyl)-6-chlorochromen-2-one?
The InChIKey is WEROTWQMMJFNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO3/c18-13-6-7-15-12(10-13)11-14(17(21)22-15)16(20)19-8-4-2-1-3-5-9-19/h6-7,10-11H,1-5,8-9H2.
What are the key properties of 3-(azocane-1-carbonyl)-6-chlorochromen-2-one?
3-(azocane-1-carbonyl)-6-chlorochromen-2-one has a molecular weight of 319.79 g/mol, XLogP of 3.85, 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)-6-chlorochromen-2-one is sourced from PubChem (CID 6470846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).