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

C17H14ClNO3 — CID 59139420

IUPAC3-[(3-aminophenyl)methyl]-6-chloro-7-hydroxy-4-methylchromen-2-one
SMILESCc1c(Cc2cccc(N)c2)c(=O)oc2cc(O)c(Cl)cc12
InChIInChI=1S/C17H14ClNO3/c1-9-12-7-14(18)15(20)8-16(12)22-17(21)13(9)6-10-3-2-4-11(19)5-10/h2-5,7-8,20H,6,19H2,1H3
InChIKeyRCXHYAGGGCELDU-UHFFFAOYSA-N
MW315.76 g/mol
LogP3.63
Rot. Bonds2

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

3-[(3-aminophenyl)methyl]-6-chloro-7-hydroxy-4-methylchromen-2-one (PubChem CID 59139420) has the molecular formula C17H14ClNO3 and a molecular weight of 315.76 g/mol. Its IUPAC name is 3-[(3-aminophenyl)methyl]-6-chloro-7-hydroxy-4-methylchromen-2-one.

Molecular Properties

Compound Name3-[(3-aminophenyl)methyl]-6-chloro-7-hydroxy-4-methylchromen-2-one
PubChem CID59139420
Molecular FormulaC17H14ClNO3
Molecular Weight315.76 g/mol
Exact Mass315.07
IUPAC Name3-[(3-aminophenyl)methyl]-6-chloro-7-hydroxy-4-methylchromen-2-one
SMILESCc1c(Cc2cccc(N)c2)c(=O)oc2cc(O)c(Cl)cc12
InChIInChI=1S/C17H14ClNO3/c1-9-12-7-14(18)15(20)8-16(12)22-17(21)13(9)6-10-3-2-4-11(19)5-10/h2-5,7-8,20H,6,19H2,1H3
InChIKeyRCXHYAGGGCELDU-UHFFFAOYSA-N
XLogP3.63
TPSA76.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 53.63
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)methyl]-6-chloro-7-hydroxy-4-methylchromen-2-one?
The IUPAC name of 3-[(3-aminophenyl)methyl]-6-chloro-7-hydroxy-4-methylchromen-2-one (CID 59139420) is 3-[(3-aminophenyl)methyl]-6-chloro-7-hydroxy-4-methylchromen-2-one.
What is the SMILES notation for 3-[(3-aminophenyl)methyl]-6-chloro-7-hydroxy-4-methylchromen-2-one?
The canonical SMILES for 3-[(3-aminophenyl)methyl]-6-chloro-7-hydroxy-4-methylchromen-2-one is Cc1c(Cc2cccc(N)c2)c(=O)oc2cc(O)c(Cl)cc12.
What is the InChIKey of 3-[(3-aminophenyl)methyl]-6-chloro-7-hydroxy-4-methylchromen-2-one?
The InChIKey is RCXHYAGGGCELDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO3/c1-9-12-7-14(18)15(20)8-16(12)22-17(21)13(9)6-10-3-2-4-11(19)5-10/h2-5,7-8,20H,6,19H2,1H3.
What are the key properties of 3-[(3-aminophenyl)methyl]-6-chloro-7-hydroxy-4-methylchromen-2-one?
3-[(3-aminophenyl)methyl]-6-chloro-7-hydroxy-4-methylchromen-2-one has a molecular weight of 315.76 g/mol, XLogP of 3.63, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-aminophenyl)methyl]-6-chloro-7-hydroxy-4-methylchromen-2-one is sourced from PubChem (CID 59139420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).