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

C18H13NO3 — CID 51330100

IUPACN-(3-ethynylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESC#Cc1cccc(NC(=O)C2Cc3ccccc3C(=O)O2)c1
InChIInChI=1S/C18H13NO3/c1-2-12-6-5-8-14(10-12)19-17(20)16-11-13-7-3-4-9-15(13)18(21)22-16/h1,3-10,16H,11H2,(H,19,20)
InChIKeyYIYZDDSOENQIRM-UHFFFAOYSA-N
MW291.31 g/mol
LogP2.39
Rot. Bonds2

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

N-(3-ethynylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide (PubChem CID 51330100) has the molecular formula C18H13NO3 and a molecular weight of 291.31 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
PubChem CID51330100
Molecular FormulaC18H13NO3
Molecular Weight291.31 g/mol
Exact Mass291.09
IUPAC NameN-(3-ethynylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESC#Cc1cccc(NC(=O)C2Cc3ccccc3C(=O)O2)c1
InChIInChI=1S/C18H13NO3/c1-2-12-6-5-8-14(10-12)19-17(20)16-11-13-7-3-4-9-15(13)18(21)22-16/h1,3-10,16H,11H2,(H,19,20)
InChIKeyYIYZDDSOENQIRM-UHFFFAOYSA-N
XLogP2.39
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-(3-ethynylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-1-oxo-N-phenyl-3,4-dihydroisochromene-3-carboxamide
CID 2146542
(3S)-N-(3-iodophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 7589400
1-oxo-N-[3-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisochromene-3-carboxamide
CID 43062660
N-(4-chlorophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 3921971
N-(4-bromophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 5111632
(3S)-1-oxo-N-quinoxalin-6-yl-3,4-dihydroisochromene-3-carboxamide
CID 41009789
(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
methyl N-[4-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]phenyl]carbamate
CID 94103965
[4-[[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]phenyl] thiocyanate
CID 7379013
6-methyl-N-(3-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4906193
1-oxo-N-(4-phenoxyphenyl)-3,4-dihydroisochromene-3-carboxamide
CID 43024623

Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The IUPAC name of N-(3-ethynylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide (CID 51330100) is N-(3-ethynylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide.
What is the SMILES notation for N-(3-ethynylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The canonical SMILES for N-(3-ethynylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide is C#Cc1cccc(NC(=O)C2Cc3ccccc3C(=O)O2)c1.
What is the InChIKey of N-(3-ethynylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The InChIKey is YIYZDDSOENQIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO3/c1-2-12-6-5-8-14(10-12)19-17(20)16-11-13-7-3-4-9-15(13)18(21)22-16/h1,3-10,16H,11H2,(H,19,20).
What are the key properties of N-(3-ethynylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide?
N-(3-ethynylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide has a molecular weight of 291.31 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide is sourced from PubChem (CID 51330100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).