3-(3-aminophenyl)-6-chloro-7-hydroxy-4-methylchromen-2-one

C16H12ClNO3 — CID 88930305

IUPAC3-(3-aminophenyl)-6-chloro-7-hydroxy-4-methylchromen-2-one
SMILESCc1c(-c2cccc(N)c2)c(=O)oc2cc(O)c(Cl)cc12
InChIInChI=1S/C16H12ClNO3/c1-8-11-6-12(17)13(19)7-14(11)21-16(20)15(8)9-3-2-4-10(18)5-9/h2-7,19H,18H2,1H3
InChIKeyCNXGCPQOLFXBMI-UHFFFAOYSA-N
MW301.73 g/mol
LogP3.71
Rot. Bonds1

About 3-(3-aminophenyl)-6-chloro-7-hydroxy-4-methylchromen-2-one

3-(3-aminophenyl)-6-chloro-7-hydroxy-4-methylchromen-2-one (PubChem CID 88930305) has the molecular formula C16H12ClNO3 and a molecular weight of 301.73 g/mol. Its IUPAC name is 3-(3-aminophenyl)-6-chloro-7-hydroxy-4-methylchromen-2-one.

Molecular Properties

Compound Name3-(3-aminophenyl)-6-chloro-7-hydroxy-4-methylchromen-2-one
PubChem CID88930305
Molecular FormulaC16H12ClNO3
Molecular Weight301.73 g/mol
Exact Mass301.05
IUPAC Name3-(3-aminophenyl)-6-chloro-7-hydroxy-4-methylchromen-2-one
SMILESCc1c(-c2cccc(N)c2)c(=O)oc2cc(O)c(Cl)cc12
InChIInChI=1S/C16H12ClNO3/c1-8-11-6-12(17)13(19)7-14(11)21-16(20)15(8)9-3-2-4-10(18)5-9/h2-7,19H,18H2,1H3
InChIKeyCNXGCPQOLFXBMI-UHFFFAOYSA-N
XLogP3.71
TPSA76.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-aminophenyl)-6-chloro-7-hydroxy-4-methylchromen-2-one?
The IUPAC name of 3-(3-aminophenyl)-6-chloro-7-hydroxy-4-methylchromen-2-one (CID 88930305) is 3-(3-aminophenyl)-6-chloro-7-hydroxy-4-methylchromen-2-one.
What is the SMILES notation for 3-(3-aminophenyl)-6-chloro-7-hydroxy-4-methylchromen-2-one?
The canonical SMILES for 3-(3-aminophenyl)-6-chloro-7-hydroxy-4-methylchromen-2-one is Cc1c(-c2cccc(N)c2)c(=O)oc2cc(O)c(Cl)cc12.
What is the InChIKey of 3-(3-aminophenyl)-6-chloro-7-hydroxy-4-methylchromen-2-one?
The InChIKey is CNXGCPQOLFXBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO3/c1-8-11-6-12(17)13(19)7-14(11)21-16(20)15(8)9-3-2-4-10(18)5-9/h2-7,19H,18H2,1H3.
What are the key properties of 3-(3-aminophenyl)-6-chloro-7-hydroxy-4-methylchromen-2-one?
3-(3-aminophenyl)-6-chloro-7-hydroxy-4-methylchromen-2-one has a molecular weight of 301.73 g/mol, XLogP of 3.71, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminophenyl)-6-chloro-7-hydroxy-4-methylchromen-2-one is sourced from PubChem (CID 88930305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).