N-(2-chlorophenyl)-N-methyl-1-oxoisochromene-4-carboxamide

C17H12ClNO3 — CID 5240843

IUPACN-(2-chlorophenyl)-N-methyl-1-oxoisochromene-4-carboxamide
SMILESCN(C(=O)c1coc(=O)c2ccccc12)c1ccccc1Cl
InChIInChI=1S/C17H12ClNO3/c1-19(15-9-5-4-8-14(15)18)16(20)13-10-22-17(21)12-7-3-2-6-11(12)13/h2-10H,1H3
InChIKeyMHGGWVGLMJQUOF-UHFFFAOYSA-N
MW313.74 g/mol
LogP3.72
Rot. Bonds2

About N-(2-chlorophenyl)-N-methyl-1-oxoisochromene-4-carboxamide

N-(2-chlorophenyl)-N-methyl-1-oxoisochromene-4-carboxamide (PubChem CID 5240843) has the molecular formula C17H12ClNO3 and a molecular weight of 313.74 g/mol. Its IUPAC name is N-(2-chlorophenyl)-N-methyl-1-oxoisochromene-4-carboxamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-N-methyl-1-oxoisochromene-4-carboxamide
PubChem CID5240843
Molecular FormulaC17H12ClNO3
Molecular Weight313.74 g/mol
Exact Mass313.05
IUPAC NameN-(2-chlorophenyl)-N-methyl-1-oxoisochromene-4-carboxamide
SMILESCN(C(=O)c1coc(=O)c2ccccc12)c1ccccc1Cl
InChIInChI=1S/C17H12ClNO3/c1-19(15-9-5-4-8-14(15)18)16(20)13-10-22-17(21)12-7-3-2-6-11(12)13/h2-10H,1H3
InChIKeyMHGGWVGLMJQUOF-UHFFFAOYSA-N
XLogP3.72
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-N-methyl-1-oxoisochromene-4-carboxamide?
The IUPAC name of N-(2-chlorophenyl)-N-methyl-1-oxoisochromene-4-carboxamide (CID 5240843) is N-(2-chlorophenyl)-N-methyl-1-oxoisochromene-4-carboxamide.
What is the SMILES notation for N-(2-chlorophenyl)-N-methyl-1-oxoisochromene-4-carboxamide?
The canonical SMILES for N-(2-chlorophenyl)-N-methyl-1-oxoisochromene-4-carboxamide is CN(C(=O)c1coc(=O)c2ccccc12)c1ccccc1Cl.
What is the InChIKey of N-(2-chlorophenyl)-N-methyl-1-oxoisochromene-4-carboxamide?
The InChIKey is MHGGWVGLMJQUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO3/c1-19(15-9-5-4-8-14(15)18)16(20)13-10-22-17(21)12-7-3-2-6-11(12)13/h2-10H,1H3.
What are the key properties of N-(2-chlorophenyl)-N-methyl-1-oxoisochromene-4-carboxamide?
N-(2-chlorophenyl)-N-methyl-1-oxoisochromene-4-carboxamide has a molecular weight of 313.74 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-N-methyl-1-oxoisochromene-4-carboxamide is sourced from PubChem (CID 5240843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).