N-(2-methyl-3-nitrophenyl)-1-oxoisochromene-4-carboxamide

C17H12N2O5 — CID 4183426

IUPACN-(2-methyl-3-nitrophenyl)-1-oxoisochromene-4-carboxamide
SMILESCc1c(NC(=O)c2coc(=O)c3ccccc23)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H12N2O5/c1-10-14(7-4-8-15(10)19(22)23)18-16(20)13-9-24-17(21)12-6-3-2-5-11(12)13/h2-9H,1H3,(H,18,20)
InChIKeyOHEFKHDBTJHAAJ-UHFFFAOYSA-N
MW324.29 g/mol
LogP3.26
Rot. Bonds3

About N-(2-methyl-3-nitrophenyl)-1-oxoisochromene-4-carboxamide

N-(2-methyl-3-nitrophenyl)-1-oxoisochromene-4-carboxamide (PubChem CID 4183426) has the molecular formula C17H12N2O5 and a molecular weight of 324.29 g/mol. Its IUPAC name is N-(2-methyl-3-nitrophenyl)-1-oxoisochromene-4-carboxamide.

Molecular Properties

Compound NameN-(2-methyl-3-nitrophenyl)-1-oxoisochromene-4-carboxamide
PubChem CID4183426
Molecular FormulaC17H12N2O5
Molecular Weight324.29 g/mol
Exact Mass324.07
IUPAC NameN-(2-methyl-3-nitrophenyl)-1-oxoisochromene-4-carboxamide
SMILESCc1c(NC(=O)c2coc(=O)c3ccccc23)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H12N2O5/c1-10-14(7-4-8-15(10)19(22)23)18-16(20)13-9-24-17(21)12-6-3-2-5-11(12)13/h2-9H,1H3,(H,18,20)
InChIKeyOHEFKHDBTJHAAJ-UHFFFAOYSA-N
XLogP3.26
TPSA102.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 53.26
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

2-hydrazinyl-N-(2-methyl-3-nitrophenyl)benzamide
CID 107810341
2-(methylamino)-N-(2-methyl-3-nitrophenyl)benzamide
CID 60706284
2,4,5-trimethyl-N-(2-methyl-3-nitrophenyl)benzamide
CID 100709194
(2-methyl-3-nitrophenyl)urea
CID 22416531
1-ethyl-N-(2-methyl-3-nitrophenyl)-4-oxoquinoline-3-carboxamide
CID 30131946
2-nitro-N-[5-[(2-nitrobenzoyl)amino]naphthalen-1-yl]benzamide
CID 15997975
2-[methyl(methylsulfonyl)amino]-N-(2-methyl-3-nitrophenyl)benzamide
CID 51336376
2-chloro-N-(2-methyl-3-nitrophenyl)-5-methylsulfonylbenzamide
CID 43012309
N-(2-fluorophenyl)-2-methyl-3-nitrobenzamide
CID 710979
2,2-dimethyl-N-(2-methyl-3-nitrophenyl)propanamide
CID 4927442
3-bromo-2-fluoro-N-(2-methyl-3-nitrophenyl)benzamide
CID 106544040
N-(2-chloro-4-methylphenyl)-1-oxoisochromene-4-carboxamide
CID 4183425

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-3-nitrophenyl)-1-oxoisochromene-4-carboxamide?
The IUPAC name of N-(2-methyl-3-nitrophenyl)-1-oxoisochromene-4-carboxamide (CID 4183426) is N-(2-methyl-3-nitrophenyl)-1-oxoisochromene-4-carboxamide.
What is the SMILES notation for N-(2-methyl-3-nitrophenyl)-1-oxoisochromene-4-carboxamide?
The canonical SMILES for N-(2-methyl-3-nitrophenyl)-1-oxoisochromene-4-carboxamide is Cc1c(NC(=O)c2coc(=O)c3ccccc23)cccc1[N+](=O)[O-].
What is the InChIKey of N-(2-methyl-3-nitrophenyl)-1-oxoisochromene-4-carboxamide?
The InChIKey is OHEFKHDBTJHAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O5/c1-10-14(7-4-8-15(10)19(22)23)18-16(20)13-9-24-17(21)12-6-3-2-5-11(12)13/h2-9H,1H3,(H,18,20).
What are the key properties of N-(2-methyl-3-nitrophenyl)-1-oxoisochromene-4-carboxamide?
N-(2-methyl-3-nitrophenyl)-1-oxoisochromene-4-carboxamide has a molecular weight of 324.29 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-3-nitrophenyl)-1-oxoisochromene-4-carboxamide is sourced from PubChem (CID 4183426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).