6-chloro-N-cyclohexyl-2-oxochromene-3-carboxamide

C16H16ClNO3 — CID 952014

IUPAC6-chloro-N-cyclohexyl-2-oxochromene-3-carboxamide
SMILESO=C(NC1CCCCC1)c1cc2cc(Cl)ccc2oc1=O
InChIInChI=1S/C16H16ClNO3/c17-11-6-7-14-10(8-11)9-13(16(20)21-14)15(19)18-12-4-2-1-3-5-12/h6-9,12H,1-5H2,(H,18,19)
InChIKeyZJMLMVPWYLKVNP-UHFFFAOYSA-N
MW305.76 g/mol
LogP3.51
Rot. Bonds2

About 6-chloro-N-cyclohexyl-2-oxochromene-3-carboxamide

6-chloro-N-cyclohexyl-2-oxochromene-3-carboxamide (PubChem CID 952014) has the molecular formula C16H16ClNO3 and a molecular weight of 305.76 g/mol. Its IUPAC name is 6-chloro-N-cyclohexyl-2-oxochromene-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-cyclohexyl-2-oxochromene-3-carboxamide
PubChem CID952014
Molecular FormulaC16H16ClNO3
Molecular Weight305.76 g/mol
Exact Mass305.08
IUPAC Name6-chloro-N-cyclohexyl-2-oxochromene-3-carboxamide
SMILESO=C(NC1CCCCC1)c1cc2cc(Cl)ccc2oc1=O
InChIInChI=1S/C16H16ClNO3/c17-11-6-7-14-10(8-11)9-13(16(20)21-14)15(19)18-12-4-2-1-3-5-12/h6-9,12H,1-5H2,(H,18,19)
InChIKeyZJMLMVPWYLKVNP-UHFFFAOYSA-N
XLogP3.51
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.76
LogP ≤ 53.51
H-Bond Donors ≤ 51
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 6-chloro-N-cyclohexyl-2-oxochromene-3-carboxamide?
The IUPAC name of 6-chloro-N-cyclohexyl-2-oxochromene-3-carboxamide (CID 952014) is 6-chloro-N-cyclohexyl-2-oxochromene-3-carboxamide.
What is the SMILES notation for 6-chloro-N-cyclohexyl-2-oxochromene-3-carboxamide?
The canonical SMILES for 6-chloro-N-cyclohexyl-2-oxochromene-3-carboxamide is O=C(NC1CCCCC1)c1cc2cc(Cl)ccc2oc1=O.
What is the InChIKey of 6-chloro-N-cyclohexyl-2-oxochromene-3-carboxamide?
The InChIKey is ZJMLMVPWYLKVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO3/c17-11-6-7-14-10(8-11)9-13(16(20)21-14)15(19)18-12-4-2-1-3-5-12/h6-9,12H,1-5H2,(H,18,19).
What are the key properties of 6-chloro-N-cyclohexyl-2-oxochromene-3-carboxamide?
6-chloro-N-cyclohexyl-2-oxochromene-3-carboxamide has a molecular weight of 305.76 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-cyclohexyl-2-oxochromene-3-carboxamide is sourced from PubChem (CID 952014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).