6-bromo-N-[2-(cyclohexen-1-yl)ethyl]-2-oxochromene-3-carboxamide

C18H18BrNO3 — CID 1244452

IUPAC6-bromo-N-[2-(cyclohexen-1-yl)ethyl]-2-oxochromene-3-carboxamide
SMILESO=C(NCCC1=CCCCC1)c1cc2cc(Br)ccc2oc1=O
InChIInChI=1S/C18H18BrNO3/c19-14-6-7-16-13(10-14)11-15(18(22)23-16)17(21)20-9-8-12-4-2-1-3-5-12/h4,6-7,10-11H,1-3,5,8-9H2,(H,20,21)
InChIKeyUDHPMJUYAMZLJY-UHFFFAOYSA-N
MW376.25 g/mol
LogP4.18
Rot. Bonds4

About 6-bromo-N-[2-(cyclohexen-1-yl)ethyl]-2-oxochromene-3-carboxamide

6-bromo-N-[2-(cyclohexen-1-yl)ethyl]-2-oxochromene-3-carboxamide (PubChem CID 1244452) has the molecular formula C18H18BrNO3 and a molecular weight of 376.25 g/mol. Its IUPAC name is 6-bromo-N-[2-(cyclohexen-1-yl)ethyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound Name6-bromo-N-[2-(cyclohexen-1-yl)ethyl]-2-oxochromene-3-carboxamide
PubChem CID1244452
Molecular FormulaC18H18BrNO3
Molecular Weight376.25 g/mol
Exact Mass375.05
IUPAC Name6-bromo-N-[2-(cyclohexen-1-yl)ethyl]-2-oxochromene-3-carboxamide
SMILESO=C(NCCC1=CCCCC1)c1cc2cc(Br)ccc2oc1=O
InChIInChI=1S/C18H18BrNO3/c19-14-6-7-16-13(10-14)11-15(18(22)23-16)17(21)20-9-8-12-4-2-1-3-5-12/h4,6-7,10-11H,1-3,5,8-9H2,(H,20,21)
InChIKeyUDHPMJUYAMZLJY-UHFFFAOYSA-N
XLogP4.18
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.25
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[2-(cyclohexen-1-yl)ethyl]-2-oxochromene-3-carboxamide?
The IUPAC name of 6-bromo-N-[2-(cyclohexen-1-yl)ethyl]-2-oxochromene-3-carboxamide (CID 1244452) is 6-bromo-N-[2-(cyclohexen-1-yl)ethyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for 6-bromo-N-[2-(cyclohexen-1-yl)ethyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for 6-bromo-N-[2-(cyclohexen-1-yl)ethyl]-2-oxochromene-3-carboxamide is O=C(NCCC1=CCCCC1)c1cc2cc(Br)ccc2oc1=O.
What is the InChIKey of 6-bromo-N-[2-(cyclohexen-1-yl)ethyl]-2-oxochromene-3-carboxamide?
The InChIKey is UDHPMJUYAMZLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO3/c19-14-6-7-16-13(10-14)11-15(18(22)23-16)17(21)20-9-8-12-4-2-1-3-5-12/h4,6-7,10-11H,1-3,5,8-9H2,(H,20,21).
What are the key properties of 6-bromo-N-[2-(cyclohexen-1-yl)ethyl]-2-oxochromene-3-carboxamide?
6-bromo-N-[2-(cyclohexen-1-yl)ethyl]-2-oxochromene-3-carboxamide has a molecular weight of 376.25 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[2-(cyclohexen-1-yl)ethyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 1244452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).