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

C16H13ClN2O2 — CID 110690446

IUPACN-(2-chlorophenyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
SMILESO=C1NC(C(=O)Nc2ccccc2Cl)Cc2ccccc21
InChIInChI=1S/C16H13ClN2O2/c17-12-7-3-4-8-13(12)18-16(21)14-9-10-5-1-2-6-11(10)15(20)19-14/h1-8,14H,9H2,(H,18,21)(H,19,20)
InChIKeyDTTHAUJVCSCFSM-UHFFFAOYSA-N
MW300.75 g/mol
LogP2.63
Rot. Bonds2

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

N-(2-chlorophenyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide (PubChem CID 110690446) has the molecular formula C16H13ClN2O2 and a molecular weight of 300.75 g/mol. Its IUPAC name is N-(2-chlorophenyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
PubChem CID110690446
Molecular FormulaC16H13ClN2O2
Molecular Weight300.75 g/mol
Exact Mass300.07
IUPAC NameN-(2-chlorophenyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
SMILESO=C1NC(C(=O)Nc2ccccc2Cl)Cc2ccccc21
InChIInChI=1S/C16H13ClN2O2/c17-12-7-3-4-8-13(12)18-16(21)14-9-10-5-1-2-6-11(10)15(20)19-14/h1-8,14H,9H2,(H,18,21)(H,19,20)
InChIKeyDTTHAUJVCSCFSM-UHFFFAOYSA-N
XLogP2.63
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2,3-dichlorophenyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
CID 110690503
N-(2,4-dichlorophenyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
CID 110690499
N-(2-cyanophenyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
CID 110690506
N-[(2-chlorophenyl)methyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
CID 110690377
1-oxo-N-pyrimidin-2-yl-3,4-dihydro-2H-isoquinoline-3-carboxamide
CID 110690484
N-(4-fluorophenyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
CID 110690445
N-(3-acetamidophenyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
CID 110690475
(2S)-N-(2,3-dichlorophenyl)-2,3-dihydro-1H-indole-2-carboxamide
CID 61148394
N-(3-chloro-2-fluorophenyl)-2,3-dihydro-1H-indole-2-carboxamide
CID 76892616
N-[2-(4-chlorophenyl)ethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
CID 110690401
N-(2-chlorophenyl)cyclopropanecarboxamide
CID 849222
methyl 3-[(1-oxo-3,4-dihydro-2H-isoquinoline-3-carbonyl)amino]benzoate
CID 110690478

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide?
The IUPAC name of N-(2-chlorophenyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide (CID 110690446) is N-(2-chlorophenyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-(2-chlorophenyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide?
The canonical SMILES for N-(2-chlorophenyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide is O=C1NC(C(=O)Nc2ccccc2Cl)Cc2ccccc21.
What is the InChIKey of N-(2-chlorophenyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide?
The InChIKey is DTTHAUJVCSCFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O2/c17-12-7-3-4-8-13(12)18-16(21)14-9-10-5-1-2-6-11(10)15(20)19-14/h1-8,14H,9H2,(H,18,21)(H,19,20).
What are the key properties of N-(2-chlorophenyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide?
N-(2-chlorophenyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide has a molecular weight of 300.75 g/mol, XLogP of 2.63, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide is sourced from PubChem (CID 110690446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).