(3R)-N-(4-nitrophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide

C16H12N2O5 — CID 7172705

IUPAC(3R)-N-(4-nitrophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESO=C1O[C@@H](C(=O)Nc2ccc([N+](=O)[O-])cc2)Cc2ccccc21
InChIInChI=1S/C16H12N2O5/c19-15(17-11-5-7-12(8-6-11)18(21)22)14-9-10-3-1-2-4-13(10)16(20)23-14/h1-8,14H,9H2,(H,17,19)/t14-/m1/s1
InChIKeyUXJNTXADZJKKJT-CQSZACIVSA-N
MW312.28 g/mol
LogP2.32
Rot. Bonds3

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

(3R)-N-(4-nitrophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide (PubChem CID 7172705) has the molecular formula C16H12N2O5 and a molecular weight of 312.28 g/mol. Its IUPAC name is (3R)-N-(4-nitrophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(4-nitrophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
PubChem CID7172705
Molecular FormulaC16H12N2O5
Molecular Weight312.28 g/mol
Exact Mass312.07
IUPAC Name(3R)-N-(4-nitrophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESO=C1O[C@@H](C(=O)Nc2ccc([N+](=O)[O-])cc2)Cc2ccccc21
InChIInChI=1S/C16H12N2O5/c19-15(17-11-5-7-12(8-6-11)18(21)22)14-9-10-3-1-2-4-13(10)16(20)23-14/h1-8,14H,9H2,(H,17,19)/t14-/m1/s1
InChIKeyUXJNTXADZJKKJT-CQSZACIVSA-N
XLogP2.32
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3R)-N-(4-nitrophenyl)-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

N-(4-bromophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 5111632
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
1-oxo-N-(4-phenoxyphenyl)-3,4-dihydroisochromene-3-carboxamide
CID 43024623
(3S)-N-(4-ethoxyphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 2146555
6-chloro-N-(3-nitrophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4908522
(3S)-N-(3-iodophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 7589400
(3S)-N-(4-bromo-3-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 7589594
cyclohexyl 4-[(1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]benzoate
CID 5262568
N-(3-ethynylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 51330100
N-(2-fluorophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4901890
N-(3-cyanothiophen-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 51072876

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(4-nitrophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The IUPAC name of (3R)-N-(4-nitrophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide (CID 7172705) is (3R)-N-(4-nitrophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide.
What is the SMILES notation for (3R)-N-(4-nitrophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The canonical SMILES for (3R)-N-(4-nitrophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide is O=C1O[C@@H](C(=O)Nc2ccc([N+](=O)[O-])cc2)Cc2ccccc21.
What is the InChIKey of (3R)-N-(4-nitrophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The InChIKey is UXJNTXADZJKKJT-CQSZACIVSA-N. The full InChI is InChI=1S/C16H12N2O5/c19-15(17-11-5-7-12(8-6-11)18(21)22)14-9-10-3-1-2-4-13(10)16(20)23-14/h1-8,14H,9H2,(H,17,19)/t14-/m1/s1.
What are the key properties of (3R)-N-(4-nitrophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide?
(3R)-N-(4-nitrophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide has a molecular weight of 312.28 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(4-nitrophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide is sourced from PubChem (CID 7172705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).