6-(3-chloroanilino)-3-hydroxy-4-(phenyliminomethyl)-2H-isoquinolin-1-one

C22H16ClN3O2 — CID 135875717

IUPAC6-(3-chloroanilino)-3-hydroxy-4-(phenyliminomethyl)-2H-isoquinolin-1-one
SMILESO=c1[nH]c(O)c(/C=N/c2ccccc2)c2cc(Nc3cccc(Cl)c3)ccc12
InChIInChI=1S/C22H16ClN3O2/c23-14-5-4-8-16(11-14)25-17-9-10-18-19(12-17)20(22(28)26-21(18)27)13-24-15-6-2-1-3-7-15/h1-13,25H,(H2,26,27,28)/b24-13+
InChIKeyZKDIKYRPJWHCCV-ZMOGYAJESA-N
MW389.84 g/mol
LogP5.38
Rot. Bonds4

About 6-(3-chloroanilino)-3-hydroxy-4-(phenyliminomethyl)-2H-isoquinolin-1-one

6-(3-chloroanilino)-3-hydroxy-4-(phenyliminomethyl)-2H-isoquinolin-1-one (PubChem CID 135875717) has the molecular formula C22H16ClN3O2 and a molecular weight of 389.84 g/mol. Its IUPAC name is 6-(3-chloroanilino)-3-hydroxy-4-(phenyliminomethyl)-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-(3-chloroanilino)-3-hydroxy-4-(phenyliminomethyl)-2H-isoquinolin-1-one
PubChem CID135875717
Molecular FormulaC22H16ClN3O2
Molecular Weight389.84 g/mol
Exact Mass389.09
IUPAC Name6-(3-chloroanilino)-3-hydroxy-4-(phenyliminomethyl)-2H-isoquinolin-1-one
SMILESO=c1[nH]c(O)c(/C=N/c2ccccc2)c2cc(Nc3cccc(Cl)c3)ccc12
InChIInChI=1S/C22H16ClN3O2/c23-14-5-4-8-16(11-14)25-17-9-10-18-19(12-17)20(22(28)26-21(18)27)13-24-15-6-2-1-3-7-15/h1-13,25H,(H2,26,27,28)/b24-13+
InChIKeyZKDIKYRPJWHCCV-ZMOGYAJESA-N
XLogP5.38
TPSA77.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.84
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chloroanilino)-3-hydroxy-4-(phenyliminomethyl)-2H-isoquinolin-1-one?
The IUPAC name of 6-(3-chloroanilino)-3-hydroxy-4-(phenyliminomethyl)-2H-isoquinolin-1-one (CID 135875717) is 6-(3-chloroanilino)-3-hydroxy-4-(phenyliminomethyl)-2H-isoquinolin-1-one.
What is the SMILES notation for 6-(3-chloroanilino)-3-hydroxy-4-(phenyliminomethyl)-2H-isoquinolin-1-one?
The canonical SMILES for 6-(3-chloroanilino)-3-hydroxy-4-(phenyliminomethyl)-2H-isoquinolin-1-one is O=c1[nH]c(O)c(/C=N/c2ccccc2)c2cc(Nc3cccc(Cl)c3)ccc12.
What is the InChIKey of 6-(3-chloroanilino)-3-hydroxy-4-(phenyliminomethyl)-2H-isoquinolin-1-one?
The InChIKey is ZKDIKYRPJWHCCV-ZMOGYAJESA-N. The full InChI is InChI=1S/C22H16ClN3O2/c23-14-5-4-8-16(11-14)25-17-9-10-18-19(12-17)20(22(28)26-21(18)27)13-24-15-6-2-1-3-7-15/h1-13,25H,(H2,26,27,28)/b24-13+.
What are the key properties of 6-(3-chloroanilino)-3-hydroxy-4-(phenyliminomethyl)-2H-isoquinolin-1-one?
6-(3-chloroanilino)-3-hydroxy-4-(phenyliminomethyl)-2H-isoquinolin-1-one has a molecular weight of 389.84 g/mol, XLogP of 5.38, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloroanilino)-3-hydroxy-4-(phenyliminomethyl)-2H-isoquinolin-1-one is sourced from PubChem (CID 135875717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).