N-(3,4-dichlorophenyl)-6-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide

C17H13Cl2NO3 — CID 4870540

IUPACN-(3,4-dichlorophenyl)-6-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESCc1ccc2c(c1)CC(C(=O)Nc1ccc(Cl)c(Cl)c1)OC2=O
InChIInChI=1S/C17H13Cl2NO3/c1-9-2-4-12-10(6-9)7-15(23-17(12)22)16(21)20-11-3-5-13(18)14(19)8-11/h2-6,8,15H,7H2,1H3,(H,20,21)
InChIKeyMQSATZSGVBJUFC-UHFFFAOYSA-N
MW350.20 g/mol
LogP4.02
Rot. Bonds2

About N-(3,4-dichlorophenyl)-6-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide

N-(3,4-dichlorophenyl)-6-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide (PubChem CID 4870540) has the molecular formula C17H13Cl2NO3 and a molecular weight of 350.20 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-6-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-6-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide
PubChem CID4870540
Molecular FormulaC17H13Cl2NO3
Molecular Weight350.20 g/mol
Exact Mass349.03
IUPAC NameN-(3,4-dichlorophenyl)-6-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESCc1ccc2c(c1)CC(C(=O)Nc1ccc(Cl)c(Cl)c1)OC2=O
InChIInChI=1S/C17H13Cl2NO3/c1-9-2-4-12-10(6-9)7-15(23-17(12)22)16(21)20-11-3-5-13(18)14(19)8-11/h2-6,8,15H,7H2,1H3,(H,20,21)
InChIKeyMQSATZSGVBJUFC-UHFFFAOYSA-N
XLogP4.02
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.20
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-methyl-N-(3-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4906193
N-(4-ethoxyphenyl)-6-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4911042
(3R)-7-methyl-N-(4-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 2446771
(2S)-N-(3,4-dichlorophenyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 9071678
N-(4-acetamidophenyl)-6-bromo-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4906792
6-methyl-1-oxo-3,4-dihydroisochromene-3-carboxylic acid
CID 165442221
N-(3-acetylphenyl)-6-chloro-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4904890
N-(4-chlorophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 3921971
(3R)-6-chloro-N-(5-methyl-1,2-oxazol-3-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 7554552
(3S)-N-(4-bromo-3-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 7589594
N-(3-methyl-4-pyrrolidin-1-ylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 51267894
N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-6-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4910536

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-6-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The IUPAC name of N-(3,4-dichlorophenyl)-6-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide (CID 4870540) is N-(3,4-dichlorophenyl)-6-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-6-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-6-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide is Cc1ccc2c(c1)CC(C(=O)Nc1ccc(Cl)c(Cl)c1)OC2=O.
What is the InChIKey of N-(3,4-dichlorophenyl)-6-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The InChIKey is MQSATZSGVBJUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2NO3/c1-9-2-4-12-10(6-9)7-15(23-17(12)22)16(21)20-11-3-5-13(18)14(19)8-11/h2-6,8,15H,7H2,1H3,(H,20,21).
What are the key properties of N-(3,4-dichlorophenyl)-6-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide?
N-(3,4-dichlorophenyl)-6-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide has a molecular weight of 350.20 g/mol, XLogP of 4.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-6-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide is sourced from PubChem (CID 4870540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).