6-chloro-4-[[(4-hydroxycyclohexyl)amino]methyl]-7-methylchromen-2-one

C17H20ClNO3 — CID 9265659

IUPAC6-chloro-4-[[(4-hydroxycyclohexyl)amino]methyl]-7-methylchromen-2-one
SMILESCc1cc2oc(=O)cc(CNC3CCC(O)CC3)c2cc1Cl
InChIInChI=1S/C17H20ClNO3/c1-10-6-16-14(8-15(10)18)11(7-17(21)22-16)9-19-12-2-4-13(20)5-3-12/h6-8,12-13,19-20H,2-5,9H2,1H3
InChIKeyMJTLSXAGRQBGHL-UHFFFAOYSA-N
MW321.80 g/mol
LogP3.15
Rot. Bonds3

About 6-chloro-4-[[(4-hydroxycyclohexyl)amino]methyl]-7-methylchromen-2-one

6-chloro-4-[[(4-hydroxycyclohexyl)amino]methyl]-7-methylchromen-2-one (PubChem CID 9265659) has the molecular formula C17H20ClNO3 and a molecular weight of 321.80 g/mol. Its IUPAC name is 6-chloro-4-[[(4-hydroxycyclohexyl)amino]methyl]-7-methylchromen-2-one.

Molecular Properties

Compound Name6-chloro-4-[[(4-hydroxycyclohexyl)amino]methyl]-7-methylchromen-2-one
PubChem CID9265659
Molecular FormulaC17H20ClNO3
Molecular Weight321.80 g/mol
Exact Mass321.11
IUPAC Name6-chloro-4-[[(4-hydroxycyclohexyl)amino]methyl]-7-methylchromen-2-one
SMILESCc1cc2oc(=O)cc(CNC3CCC(O)CC3)c2cc1Cl
InChIInChI=1S/C17H20ClNO3/c1-10-6-16-14(8-15(10)18)11(7-17(21)22-16)9-19-12-2-4-13(20)5-3-12/h6-8,12-13,19-20H,2-5,9H2,1H3
InChIKeyMJTLSXAGRQBGHL-UHFFFAOYSA-N
XLogP3.15
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.80
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[(4-hydroxycyclohexyl)amino]methyl]-7-methylchromen-2-one?
The IUPAC name of 6-chloro-4-[[(4-hydroxycyclohexyl)amino]methyl]-7-methylchromen-2-one (CID 9265659) is 6-chloro-4-[[(4-hydroxycyclohexyl)amino]methyl]-7-methylchromen-2-one.
What is the SMILES notation for 6-chloro-4-[[(4-hydroxycyclohexyl)amino]methyl]-7-methylchromen-2-one?
The canonical SMILES for 6-chloro-4-[[(4-hydroxycyclohexyl)amino]methyl]-7-methylchromen-2-one is Cc1cc2oc(=O)cc(CNC3CCC(O)CC3)c2cc1Cl.
What is the InChIKey of 6-chloro-4-[[(4-hydroxycyclohexyl)amino]methyl]-7-methylchromen-2-one?
The InChIKey is MJTLSXAGRQBGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO3/c1-10-6-16-14(8-15(10)18)11(7-17(21)22-16)9-19-12-2-4-13(20)5-3-12/h6-8,12-13,19-20H,2-5,9H2,1H3.
What are the key properties of 6-chloro-4-[[(4-hydroxycyclohexyl)amino]methyl]-7-methylchromen-2-one?
6-chloro-4-[[(4-hydroxycyclohexyl)amino]methyl]-7-methylchromen-2-one has a molecular weight of 321.80 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[[(4-hydroxycyclohexyl)amino]methyl]-7-methylchromen-2-one is sourced from PubChem (CID 9265659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).