4-[(4-chlorophenyl)carbamoyl]-1-oxo-2H-isoquinolin-3-olate

C16H10ClN2O3- — CID 134125080

IUPAC4-[(4-chlorophenyl)carbamoyl]-1-oxo-2H-isoquinolin-3-olate
SMILESO=C(Nc1ccc(Cl)cc1)c1c([O-])[nH]c(=O)c2ccccc12
InChIInChI=1S/C16H11ClN2O3/c17-9-5-7-10(8-6-9)18-15(21)13-11-3-1-2-4-12(11)14(20)19-16(13)22/h1-8H,(H,18,21)(H2,19,20,22)/p-1
InChIKeyXSOYWCVIIYMLPJ-UHFFFAOYSA-M
MW313.72 g/mol
LogP2.51
Rot. Bonds2

About 4-[(4-chlorophenyl)carbamoyl]-1-oxo-2H-isoquinolin-3-olate

4-[(4-chlorophenyl)carbamoyl]-1-oxo-2H-isoquinolin-3-olate (PubChem CID 134125080) has the molecular formula C16H10ClN2O3- and a molecular weight of 313.72 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)carbamoyl]-1-oxo-2H-isoquinolin-3-olate.

Molecular Properties

Compound Name4-[(4-chlorophenyl)carbamoyl]-1-oxo-2H-isoquinolin-3-olate
PubChem CID134125080
Molecular FormulaC16H10ClN2O3-
Molecular Weight313.72 g/mol
Exact Mass313.04
IUPAC Name4-[(4-chlorophenyl)carbamoyl]-1-oxo-2H-isoquinolin-3-olate
SMILESO=C(Nc1ccc(Cl)cc1)c1c([O-])[nH]c(=O)c2ccccc12
InChIInChI=1S/C16H11ClN2O3/c17-9-5-7-10(8-6-9)18-15(21)13-11-3-1-2-4-12(11)14(20)19-16(13)22/h1-8H,(H,18,21)(H2,19,20,22)/p-1
InChIKeyXSOYWCVIIYMLPJ-UHFFFAOYSA-M
XLogP2.51
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.72
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-chlorophenyl)carbamoyl]-2-methyl-1-oxoisoquinolin-3-olate
CID 134117203
4-chloro-N-[4-(4-oxo-3H-quinazolin-2-yl)phenyl]benzamide
CID 164517199
N-(4-chlorophenyl)-4-hydroxy-2-oxochromene-3-carboxamide
CID 54698718
N-(4-chlorophenyl)-3-oxo-4,5-dihydropyrazino[2,3-b]indole-2-carboxamide
CID 10065767
2-N-[(E)-(4-chlorophenyl)methylideneamino]-3-N-phenyl-1H-indole-2,3-dicarboxamide
CID 10136695
N-(4-chlorophenyl)benzamide;hydrochloride
CID 139912610
N-(4-chlorophenyl)-2,6-dimethyl-4-oxo-1H-pyridine-3-carboxamide
CID 12664397
2,3,6-trichloro-N-(4-chlorophenyl)benzamide
CID 19171109
2,4,5,6-tetrachloro-N-(4-chlorophenyl)pyridine-3-carboxamide
CID 4656022
N-(4-chlorophenyl)-2-hydroxy-6-methylbenzamide
CID 46215145
CID 71439818
CID 71439818
1-benzyl-N-(4-chlorophenyl)-7-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 66495728

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)carbamoyl]-1-oxo-2H-isoquinolin-3-olate?
The IUPAC name of 4-[(4-chlorophenyl)carbamoyl]-1-oxo-2H-isoquinolin-3-olate (CID 134125080) is 4-[(4-chlorophenyl)carbamoyl]-1-oxo-2H-isoquinolin-3-olate.
What is the SMILES notation for 4-[(4-chlorophenyl)carbamoyl]-1-oxo-2H-isoquinolin-3-olate?
The canonical SMILES for 4-[(4-chlorophenyl)carbamoyl]-1-oxo-2H-isoquinolin-3-olate is O=C(Nc1ccc(Cl)cc1)c1c([O-])[nH]c(=O)c2ccccc12.
What is the InChIKey of 4-[(4-chlorophenyl)carbamoyl]-1-oxo-2H-isoquinolin-3-olate?
The InChIKey is XSOYWCVIIYMLPJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H11ClN2O3/c17-9-5-7-10(8-6-9)18-15(21)13-11-3-1-2-4-12(11)14(20)19-16(13)22/h1-8H,(H,18,21)(H2,19,20,22)/p-1.
What are the key properties of 4-[(4-chlorophenyl)carbamoyl]-1-oxo-2H-isoquinolin-3-olate?
4-[(4-chlorophenyl)carbamoyl]-1-oxo-2H-isoquinolin-3-olate has a molecular weight of 313.72 g/mol, XLogP of 2.51, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)carbamoyl]-1-oxo-2H-isoquinolin-3-olate is sourced from PubChem (CID 134125080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).