N-(4-chlorophenyl)-4-hydroxy-1-oxo-2H-isoquinoline-3-carboxamide

C16H11ClN2O3 — CID 54730495

IUPACN-(4-chlorophenyl)-4-hydroxy-1-oxo-2H-isoquinoline-3-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)c1[nH]c(=O)c2ccccc2c1O
InChIInChI=1S/C16H11ClN2O3/c17-9-5-7-10(8-6-9)18-16(22)13-14(20)11-3-1-2-4-12(11)15(21)19-13/h1-8,20H,(H,18,22)(H,19,21)
InChIKeyNESHEFIBBOVGGR-UHFFFAOYSA-N
MW314.73 g/mol
LogP3.14
Rot. Bonds2

About N-(4-chlorophenyl)-4-hydroxy-1-oxo-2H-isoquinoline-3-carboxamide

N-(4-chlorophenyl)-4-hydroxy-1-oxo-2H-isoquinoline-3-carboxamide (PubChem CID 54730495) has the molecular formula C16H11ClN2O3 and a molecular weight of 314.73 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-hydroxy-1-oxo-2H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-hydroxy-1-oxo-2H-isoquinoline-3-carboxamide
PubChem CID54730495
Molecular FormulaC16H11ClN2O3
Molecular Weight314.73 g/mol
Exact Mass314.05
IUPAC NameN-(4-chlorophenyl)-4-hydroxy-1-oxo-2H-isoquinoline-3-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)c1[nH]c(=O)c2ccccc2c1O
InChIInChI=1S/C16H11ClN2O3/c17-9-5-7-10(8-6-9)18-16(22)13-14(20)11-3-1-2-4-12(11)15(21)19-13/h1-8,20H,(H,18,22)(H,19,21)
InChIKeyNESHEFIBBOVGGR-UHFFFAOYSA-N
XLogP3.14
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.73
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

SB-409513
CID 448008
(7-Chloro-2,4-dihydroxyquinolin-3-yl)(phenyl)methanone
CID 135470372
4'-Chlorophthalanilic acid
CID 238009
N-(3-Chlorophenyl)phthalamic acid
CID 221873
3-{[4-(2-chlorophenyl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]amino}benzoic acid
CID 6539492
3-{[4-(3-chlorophenyl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]amino}benzoic acid
CID 6539493
3-{[4-(4-chlorophenyl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]amino}benzoic acid
CID 6539496
2-chloro-5-[(2,5-dioxo-4-phenyl-2,5-dihydro-1H-pyrrol-3-yl)amino]benzoic acid
CID 6539498
2-chloro-5-{[4-(2-chlorophenyl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]amino}benzoic acid
CID 6539499
2-chloro-5-{[4-(4-chlorophenyl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]amino}benzoic acid
CID 6539502
2'-Chlorophthalanilic acid
CID 233858
2',4'-Dichlorophthalanilic acid
CID 3883439

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-hydroxy-1-oxo-2H-isoquinoline-3-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-4-hydroxy-1-oxo-2H-isoquinoline-3-carboxamide (CID 54730495) is N-(4-chlorophenyl)-4-hydroxy-1-oxo-2H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-hydroxy-1-oxo-2H-isoquinoline-3-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-4-hydroxy-1-oxo-2H-isoquinoline-3-carboxamide is O=C(Nc1ccc(Cl)cc1)c1[nH]c(=O)c2ccccc2c1O.
What is the InChIKey of N-(4-chlorophenyl)-4-hydroxy-1-oxo-2H-isoquinoline-3-carboxamide?
The InChIKey is NESHEFIBBOVGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2O3/c17-9-5-7-10(8-6-9)18-16(22)13-14(20)11-3-1-2-4-12(11)15(21)19-13/h1-8,20H,(H,18,22)(H,19,21).
What are the key properties of N-(4-chlorophenyl)-4-hydroxy-1-oxo-2H-isoquinoline-3-carboxamide?
N-(4-chlorophenyl)-4-hydroxy-1-oxo-2H-isoquinoline-3-carboxamide has a molecular weight of 314.73 g/mol, XLogP of 3.14, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-hydroxy-1-oxo-2H-isoquinoline-3-carboxamide is sourced from PubChem (CID 54730495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).