6-chloro-4-(cyclohexylamino)-7-methylchromen-2-one

C16H18ClNO2 — CID 11109082

IUPAC6-chloro-4-(cyclohexylamino)-7-methylchromen-2-one
SMILESCc1cc2oc(=O)cc(NC3CCCCC3)c2cc1Cl
InChIInChI=1S/C16H18ClNO2/c1-10-7-15-12(8-13(10)17)14(9-16(19)20-15)18-11-5-3-2-4-6-11/h7-9,11,18H,2-6H2,1H3
InChIKeyAFUVQAJFWHPQCN-UHFFFAOYSA-N
MW291.78 g/mol
LogP4.50
Rot. Bonds2

About 6-chloro-4-(cyclohexylamino)-7-methylchromen-2-one

6-chloro-4-(cyclohexylamino)-7-methylchromen-2-one (PubChem CID 11109082) has the molecular formula C16H18ClNO2 and a molecular weight of 291.78 g/mol. Its IUPAC name is 6-chloro-4-(cyclohexylamino)-7-methylchromen-2-one.

Molecular Properties

Compound Name6-chloro-4-(cyclohexylamino)-7-methylchromen-2-one
PubChem CID11109082
Molecular FormulaC16H18ClNO2
Molecular Weight291.78 g/mol
Exact Mass291.10
IUPAC Name6-chloro-4-(cyclohexylamino)-7-methylchromen-2-one
SMILESCc1cc2oc(=O)cc(NC3CCCCC3)c2cc1Cl
InChIInChI=1S/C16H18ClNO2/c1-10-7-15-12(8-13(10)17)14(9-16(19)20-15)18-11-5-3-2-4-6-11/h7-9,11,18H,2-6H2,1H3
InChIKeyAFUVQAJFWHPQCN-UHFFFAOYSA-N
XLogP4.50
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 54.50
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-4-(cyclohexylamino)-7-methylchromen-2-one?
The IUPAC name of 6-chloro-4-(cyclohexylamino)-7-methylchromen-2-one (CID 11109082) is 6-chloro-4-(cyclohexylamino)-7-methylchromen-2-one.
What is the SMILES notation for 6-chloro-4-(cyclohexylamino)-7-methylchromen-2-one?
The canonical SMILES for 6-chloro-4-(cyclohexylamino)-7-methylchromen-2-one is Cc1cc2oc(=O)cc(NC3CCCCC3)c2cc1Cl.
What is the InChIKey of 6-chloro-4-(cyclohexylamino)-7-methylchromen-2-one?
The InChIKey is AFUVQAJFWHPQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO2/c1-10-7-15-12(8-13(10)17)14(9-16(19)20-15)18-11-5-3-2-4-6-11/h7-9,11,18H,2-6H2,1H3.
What are the key properties of 6-chloro-4-(cyclohexylamino)-7-methylchromen-2-one?
6-chloro-4-(cyclohexylamino)-7-methylchromen-2-one has a molecular weight of 291.78 g/mol, XLogP of 4.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(cyclohexylamino)-7-methylchromen-2-one is sourced from PubChem (CID 11109082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).