6-chloro-4-[4-(methylamino)phenyl]chromen-2-one

C16H12ClNO2 — CID 132961421

IUPAC6-chloro-4-[4-(methylamino)phenyl]chromen-2-one
SMILESCNc1ccc(-c2cc(=O)oc3ccc(Cl)cc23)cc1
InChIInChI=1S/C16H12ClNO2/c1-18-12-5-2-10(3-6-12)13-9-16(19)20-15-7-4-11(17)8-14(13)15/h2-9,18H,1H3
InChIKeyURDSXUQHONNYSK-UHFFFAOYSA-N
MW285.73 g/mol
LogP4.16
Rot. Bonds2

About 6-chloro-4-[4-(methylamino)phenyl]chromen-2-one

6-chloro-4-[4-(methylamino)phenyl]chromen-2-one (PubChem CID 132961421) has the molecular formula C16H12ClNO2 and a molecular weight of 285.73 g/mol. Its IUPAC name is 6-chloro-4-[4-(methylamino)phenyl]chromen-2-one.

Molecular Properties

Compound Name6-chloro-4-[4-(methylamino)phenyl]chromen-2-one
PubChem CID132961421
Molecular FormulaC16H12ClNO2
Molecular Weight285.73 g/mol
Exact Mass285.06
IUPAC Name6-chloro-4-[4-(methylamino)phenyl]chromen-2-one
SMILESCNc1ccc(-c2cc(=O)oc3ccc(Cl)cc23)cc1
InChIInChI=1S/C16H12ClNO2/c1-18-12-5-2-10(3-6-12)13-9-16(19)20-15-7-4-11(17)8-14(13)15/h2-9,18H,1H3
InChIKeyURDSXUQHONNYSK-UHFFFAOYSA-N
XLogP4.16
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Chloro-7-ethylamino-chromen-2-one
CID 653949
7-{[2-(4-Chloro-phenylamino)-ethylamino]-methyl}-chromen-2-one
CID 9840412
7-{[2-(3-Chloro-4-methyl-phenylamino)-ethylamino]-methyl}-chromen-2-one
CID 9906071
6-Methoxy-4-[4-(methylamino)phenyl]chromen-2-one
CID 89035843
(E)-3-(4-chlorophenyl)-N-(2-oxochromen-6-yl)prop-2-enamide
CID 953741
(5-Chloro-2-propoxybenzyl)phenylamine
CID 2194466
(E)-3-(3,5-dichlorophenyl)-N-(2-oxochromen-6-yl)prop-2-enamide
CID 162660283
(4-chloro-2-prop-2-enylphenyl) N-(3-chlorophenyl)carbamate
CID 232347
methyl (E)-3-[4-[(5-chloro-2-hydroxy-phenyl)methylamino]phenyl]prop-2-enoate
CID 127051384
4-Chlorophenyl 4-(hexadecylamino)benzoate
CID 23457777
6-chloro-4-((4-(4-methoxyphenyl)piperazin-1-yl)methyl)-2H-chromen-2-one
CID 665923
6-chloro-N-(5-fluoro-2-methylphenyl)-2-oxo-2H-chromene-3-carboxamide
CID 1246500

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[4-(methylamino)phenyl]chromen-2-one?
The IUPAC name of 6-chloro-4-[4-(methylamino)phenyl]chromen-2-one (CID 132961421) is 6-chloro-4-[4-(methylamino)phenyl]chromen-2-one.
What is the SMILES notation for 6-chloro-4-[4-(methylamino)phenyl]chromen-2-one?
The canonical SMILES for 6-chloro-4-[4-(methylamino)phenyl]chromen-2-one is CNc1ccc(-c2cc(=O)oc3ccc(Cl)cc23)cc1.
What is the InChIKey of 6-chloro-4-[4-(methylamino)phenyl]chromen-2-one?
The InChIKey is URDSXUQHONNYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO2/c1-18-12-5-2-10(3-6-12)13-9-16(19)20-15-7-4-11(17)8-14(13)15/h2-9,18H,1H3.
What are the key properties of 6-chloro-4-[4-(methylamino)phenyl]chromen-2-one?
6-chloro-4-[4-(methylamino)phenyl]chromen-2-one has a molecular weight of 285.73 g/mol, XLogP of 4.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[4-(methylamino)phenyl]chromen-2-one is sourced from PubChem (CID 132961421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).