N-(2-chloro-4-methylphenyl)-1-oxoisochromene-4-carboxamide

C17H12ClNO3 — CID 4183425

IUPACN-(2-chloro-4-methylphenyl)-1-oxoisochromene-4-carboxamide
SMILESCc1ccc(NC(=O)c2coc(=O)c3ccccc23)c(Cl)c1
InChIInChI=1S/C17H12ClNO3/c1-10-6-7-15(14(18)8-10)19-16(20)13-9-22-17(21)12-5-3-2-4-11(12)13/h2-9H,1H3,(H,19,20)
InChIKeyYVKXIPPBYAVUHH-UHFFFAOYSA-N
MW313.74 g/mol
LogP4.01
Rot. Bonds2

About N-(2-chloro-4-methylphenyl)-1-oxoisochromene-4-carboxamide

N-(2-chloro-4-methylphenyl)-1-oxoisochromene-4-carboxamide (PubChem CID 4183425) has the molecular formula C17H12ClNO3 and a molecular weight of 313.74 g/mol. Its IUPAC name is N-(2-chloro-4-methylphenyl)-1-oxoisochromene-4-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-4-methylphenyl)-1-oxoisochromene-4-carboxamide
PubChem CID4183425
Molecular FormulaC17H12ClNO3
Molecular Weight313.74 g/mol
Exact Mass313.05
IUPAC NameN-(2-chloro-4-methylphenyl)-1-oxoisochromene-4-carboxamide
SMILESCc1ccc(NC(=O)c2coc(=O)c3ccccc23)c(Cl)c1
InChIInChI=1S/C17H12ClNO3/c1-10-6-7-15(14(18)8-10)19-16(20)13-9-22-17(21)12-5-3-2-4-11(12)13/h2-9H,1H3,(H,19,20)
InChIKeyYVKXIPPBYAVUHH-UHFFFAOYSA-N
XLogP4.01
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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N-(3-chlorophenyl)-1-oxoisochromene-4-carboxamide
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N-(2-chloro-4-methylphenyl)-2,5-dimethylbenzamide
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N-(2-chloro-4-methylphenyl)-2,4-dimethylbenzamide
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2,3-dichloro-N-(2-chloro-4-methylphenyl)benzamide
CID 7926718
N-(2-methyl-3-nitrophenyl)-1-oxoisochromene-4-carboxamide
CID 4183426
N-(2-chloro-4-methylphenyl)-2,3-difluorobenzamide
CID 62650999
4-amino-2-chloro-N-(2-chloro-4-methylphenyl)benzamide
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4-bromo-2-chloro-N-(2-chloro-4-methylphenyl)benzamide
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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-methylphenyl)-1-oxoisochromene-4-carboxamide?
The IUPAC name of N-(2-chloro-4-methylphenyl)-1-oxoisochromene-4-carboxamide (CID 4183425) is N-(2-chloro-4-methylphenyl)-1-oxoisochromene-4-carboxamide.
What is the SMILES notation for N-(2-chloro-4-methylphenyl)-1-oxoisochromene-4-carboxamide?
The canonical SMILES for N-(2-chloro-4-methylphenyl)-1-oxoisochromene-4-carboxamide is Cc1ccc(NC(=O)c2coc(=O)c3ccccc23)c(Cl)c1.
What is the InChIKey of N-(2-chloro-4-methylphenyl)-1-oxoisochromene-4-carboxamide?
The InChIKey is YVKXIPPBYAVUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO3/c1-10-6-7-15(14(18)8-10)19-16(20)13-9-22-17(21)12-5-3-2-4-11(12)13/h2-9H,1H3,(H,19,20).
What are the key properties of N-(2-chloro-4-methylphenyl)-1-oxoisochromene-4-carboxamide?
N-(2-chloro-4-methylphenyl)-1-oxoisochromene-4-carboxamide has a molecular weight of 313.74 g/mol, XLogP of 4.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-methylphenyl)-1-oxoisochromene-4-carboxamide is sourced from PubChem (CID 4183425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).