3-methyl-N-(2-nitrophenyl)-1-oxo-4H-isochromene-3-carboxamide

C17H14N2O5 — CID 4905308

IUPAC3-methyl-N-(2-nitrophenyl)-1-oxo-4H-isochromene-3-carboxamide
SMILESCC1(C(=O)Nc2ccccc2[N+](=O)[O-])Cc2ccccc2C(=O)O1
InChIInChI=1S/C17H14N2O5/c1-17(10-11-6-2-3-7-12(11)15(20)24-17)16(21)18-13-8-4-5-9-14(13)19(22)23/h2-9H,10H2,1H3,(H,18,21)
InChIKeyGGMBSYLROKYTFY-UHFFFAOYSA-N
MW326.31 g/mol
LogP2.71
Rot. Bonds3

About 3-methyl-N-(2-nitrophenyl)-1-oxo-4H-isochromene-3-carboxamide

3-methyl-N-(2-nitrophenyl)-1-oxo-4H-isochromene-3-carboxamide (PubChem CID 4905308) has the molecular formula C17H14N2O5 and a molecular weight of 326.31 g/mol. Its IUPAC name is 3-methyl-N-(2-nitrophenyl)-1-oxo-4H-isochromene-3-carboxamide.

Molecular Properties

Compound Name3-methyl-N-(2-nitrophenyl)-1-oxo-4H-isochromene-3-carboxamide
PubChem CID4905308
Molecular FormulaC17H14N2O5
Molecular Weight326.31 g/mol
Exact Mass326.09
IUPAC Name3-methyl-N-(2-nitrophenyl)-1-oxo-4H-isochromene-3-carboxamide
SMILESCC1(C(=O)Nc2ccccc2[N+](=O)[O-])Cc2ccccc2C(=O)O1
InChIInChI=1S/C17H14N2O5/c1-17(10-11-6-2-3-7-12(11)15(20)24-17)16(21)18-13-8-4-5-9-14(13)19(22)23/h2-9H,10H2,1H3,(H,18,21)
InChIKeyGGMBSYLROKYTFY-UHFFFAOYSA-N
XLogP2.71
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 52.71
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'}

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Related Compounds

(3S)-N-(2-methoxyphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 7263264
(3R)-N-(4-bromophenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 1096273
3-methyl-N-[2-(2-methylpropylcarbamoyl)phenyl]-1-oxo-4H-isochromene-3-carboxamide
CID 134044672
(3S)-N-(4-tert-butylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 8569512
N-(4-acetylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 4903202
(1R,4S)-4,7,7-trimethyl-N-(2-nitrophenyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 7082104
2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-N-(2-nitrophenyl)acetamide
CID 2857524
6-hydroxy-2,5,7,8-tetramethyl-N-(2-nitrophenyl)-3,4-dihydrochromene-2-carboxamide
CID 142533552
6-chloro-3-methyl-N-(2-methyl-4-nitrophenyl)-1-oxo-4H-isochromene-3-carboxamide
CID 4904536
3-methyl-1-oxo-N-pentan-3-yl-4H-isochromene-3-carboxamide
CID 24680936
(3R)-3-methyl-N-[2-methyl-3-(thiomorpholine-4-carbonyl)phenyl]-1-oxo-4H-isochromene-3-carboxamide
CID 99790592
3-methyl-N-[2-methyl-3-(thiomorpholine-4-carbonyl)phenyl]-1-oxo-4H-isochromene-3-carboxamide
CID 102555612

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(2-nitrophenyl)-1-oxo-4H-isochromene-3-carboxamide?
The IUPAC name of 3-methyl-N-(2-nitrophenyl)-1-oxo-4H-isochromene-3-carboxamide (CID 4905308) is 3-methyl-N-(2-nitrophenyl)-1-oxo-4H-isochromene-3-carboxamide.
What is the SMILES notation for 3-methyl-N-(2-nitrophenyl)-1-oxo-4H-isochromene-3-carboxamide?
The canonical SMILES for 3-methyl-N-(2-nitrophenyl)-1-oxo-4H-isochromene-3-carboxamide is CC1(C(=O)Nc2ccccc2[N+](=O)[O-])Cc2ccccc2C(=O)O1.
What is the InChIKey of 3-methyl-N-(2-nitrophenyl)-1-oxo-4H-isochromene-3-carboxamide?
The InChIKey is GGMBSYLROKYTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O5/c1-17(10-11-6-2-3-7-12(11)15(20)24-17)16(21)18-13-8-4-5-9-14(13)19(22)23/h2-9H,10H2,1H3,(H,18,21).
What are the key properties of 3-methyl-N-(2-nitrophenyl)-1-oxo-4H-isochromene-3-carboxamide?
3-methyl-N-(2-nitrophenyl)-1-oxo-4H-isochromene-3-carboxamide has a molecular weight of 326.31 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(2-nitrophenyl)-1-oxo-4H-isochromene-3-carboxamide is sourced from PubChem (CID 4905308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).