N-(3-chlorophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide

C16H12ClNO3 — CID 3157024

IUPACN-(3-chlorophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESO=C1OC(C(=O)Nc2cccc(Cl)c2)Cc2ccccc21
InChIInChI=1S/C16H12ClNO3/c17-11-5-3-6-12(9-11)18-15(19)14-8-10-4-1-2-7-13(10)16(20)21-14/h1-7,9,14H,8H2,(H,18,19)
InChIKeyWMMVWOUGKCSHRA-UHFFFAOYSA-N
MW301.73 g/mol
LogP3.06
Rot. Bonds2

About N-(3-chlorophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide

N-(3-chlorophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide (PubChem CID 3157024) has the molecular formula C16H12ClNO3 and a molecular weight of 301.73 g/mol. Its IUPAC name is N-(3-chlorophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
PubChem CID3157024
Molecular FormulaC16H12ClNO3
Molecular Weight301.73 g/mol
Exact Mass301.05
IUPAC NameN-(3-chlorophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESO=C1OC(C(=O)Nc2cccc(Cl)c2)Cc2ccccc21
InChIInChI=1S/C16H12ClNO3/c17-11-5-3-6-12(9-11)18-15(19)14-8-10-4-1-2-7-13(10)16(20)21-14/h1-7,9,14H,8H2,(H,18,19)
InChIKeyWMMVWOUGKCSHRA-UHFFFAOYSA-N
XLogP3.06
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide (CID 3157024) is N-(3-chlorophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide is O=C1OC(C(=O)Nc2cccc(Cl)c2)Cc2ccccc21.
What is the InChIKey of N-(3-chlorophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The InChIKey is WMMVWOUGKCSHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO3/c17-11-5-3-6-12(9-11)18-15(19)14-8-10-4-1-2-7-13(10)16(20)21-14/h1-7,9,14H,8H2,(H,18,19).
What are the key properties of N-(3-chlorophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide?
N-(3-chlorophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide has a molecular weight of 301.73 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide is sourced from PubChem (CID 3157024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).