4-[(4-chlorophenyl)carbamoyl]-2-methyl-1-oxoisoquinolin-3-olate

C17H12ClN2O3- — CID 134117203

IUPAC4-[(4-chlorophenyl)carbamoyl]-2-methyl-1-oxoisoquinolin-3-olate
SMILESCn1c([O-])c(C(=O)Nc2ccc(Cl)cc2)c2ccccc2c1=O
InChIInChI=1S/C17H13ClN2O3/c1-20-16(22)13-5-3-2-4-12(13)14(17(20)23)15(21)19-11-8-6-10(18)7-9-11/h2-9,23H,1H3,(H,19,21)/p-1
InChIKeyMQPIXXYWNVQVRE-UHFFFAOYSA-M
MW327.75 g/mol
LogP2.52
Rot. Bonds2

About 4-[(4-chlorophenyl)carbamoyl]-2-methyl-1-oxoisoquinolin-3-olate

4-[(4-chlorophenyl)carbamoyl]-2-methyl-1-oxoisoquinolin-3-olate (PubChem CID 134117203) has the molecular formula C17H12ClN2O3- and a molecular weight of 327.75 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)carbamoyl]-2-methyl-1-oxoisoquinolin-3-olate.

Molecular Properties

Compound Name4-[(4-chlorophenyl)carbamoyl]-2-methyl-1-oxoisoquinolin-3-olate
PubChem CID134117203
Molecular FormulaC17H12ClN2O3-
Molecular Weight327.75 g/mol
Exact Mass327.05
IUPAC Name4-[(4-chlorophenyl)carbamoyl]-2-methyl-1-oxoisoquinolin-3-olate
SMILESCn1c([O-])c(C(=O)Nc2ccc(Cl)cc2)c2ccccc2c1=O
InChIInChI=1S/C17H13ClN2O3/c1-20-16(22)13-5-3-2-4-12(13)14(17(20)23)15(21)19-11-8-6-10(18)7-9-11/h2-9,23H,1H3,(H,19,21)/p-1
InChIKeyMQPIXXYWNVQVRE-UHFFFAOYSA-M
XLogP2.52
TPSA74.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.75
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-fluorophenyl)carbamoyl]-2-methyl-1-oxoisoquinolin-3-olate
CID 134090481
4-[(4-chlorophenyl)carbamoyl]-1-oxo-2H-isoquinolin-3-olate
CID 134125080
N-(4-chlorophenyl)-3-hydroxy-7-methoxy-2-methyl-1-oxoisoquinoline-4-carboxamide
CID 137278981
2-benzylsulfanyl-N-(4-chlorophenyl)-1-methylindole-3-carboxamide
CID 5152634
N-(2,6-dichlorophenyl)-3-hydroxy-2-methyl-1-oxoisoquinoline-4-carboxamide
CID 137279231
N-(4-chlorophenyl)-4-hydroxy-2-oxochromene-3-carboxamide
CID 54698718
6-chloro-4-hydroxy-1-methyl-2-oxo-N-phenylquinoline-3-carboxamide
CID 54717880
4-[(2-chlorophenyl)carbamoyl]-2-methoxy-1-oxoisoquinolin-3-olate
CID 134090483
4-chloro-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboxamide
CID 11748395
N-(4-chlorophenyl)-2-(4-fluorophenyl)sulfanyl-1-methylindole-3-carboxamide
CID 4309234
1-(4-chlorophenyl)-3-[(3-methyl-4-oxoquinazolin-2-yl)methyl]urea
CID 110352028
N-(4-chlorophenyl)-7-hydroxy-4-methyl-5-oxothieno[3,2-b]pyridine-6-carboxamide
CID 54734438

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)carbamoyl]-2-methyl-1-oxoisoquinolin-3-olate?
The IUPAC name of 4-[(4-chlorophenyl)carbamoyl]-2-methyl-1-oxoisoquinolin-3-olate (CID 134117203) is 4-[(4-chlorophenyl)carbamoyl]-2-methyl-1-oxoisoquinolin-3-olate.
What is the SMILES notation for 4-[(4-chlorophenyl)carbamoyl]-2-methyl-1-oxoisoquinolin-3-olate?
The canonical SMILES for 4-[(4-chlorophenyl)carbamoyl]-2-methyl-1-oxoisoquinolin-3-olate is Cn1c([O-])c(C(=O)Nc2ccc(Cl)cc2)c2ccccc2c1=O.
What is the InChIKey of 4-[(4-chlorophenyl)carbamoyl]-2-methyl-1-oxoisoquinolin-3-olate?
The InChIKey is MQPIXXYWNVQVRE-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H13ClN2O3/c1-20-16(22)13-5-3-2-4-12(13)14(17(20)23)15(21)19-11-8-6-10(18)7-9-11/h2-9,23H,1H3,(H,19,21)/p-1.
What are the key properties of 4-[(4-chlorophenyl)carbamoyl]-2-methyl-1-oxoisoquinolin-3-olate?
4-[(4-chlorophenyl)carbamoyl]-2-methyl-1-oxoisoquinolin-3-olate has a molecular weight of 327.75 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)carbamoyl]-2-methyl-1-oxoisoquinolin-3-olate is sourced from PubChem (CID 134117203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).