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

C17H12N2O5 — CID 4903893

IUPACN-(2-methyl-4-nitrophenyl)-1-oxoisochromene-3-carboxamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)c1cc2ccccc2c(=O)o1
InChIInChI=1S/C17H12N2O5/c1-10-8-12(19(22)23)6-7-14(10)18-16(20)15-9-11-4-2-3-5-13(11)17(21)24-15/h2-9H,1H3,(H,18,20)
InChIKeyBGNPRUSCDITADY-UHFFFAOYSA-N
MW324.29 g/mol
LogP3.26
Rot. Bonds3

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

N-(2-methyl-4-nitrophenyl)-1-oxoisochromene-3-carboxamide (PubChem CID 4903893) has the molecular formula C17H12N2O5 and a molecular weight of 324.29 g/mol. Its IUPAC name is N-(2-methyl-4-nitrophenyl)-1-oxoisochromene-3-carboxamide.

Molecular Properties

Compound NameN-(2-methyl-4-nitrophenyl)-1-oxoisochromene-3-carboxamide
PubChem CID4903893
Molecular FormulaC17H12N2O5
Molecular Weight324.29 g/mol
Exact Mass324.07
IUPAC NameN-(2-methyl-4-nitrophenyl)-1-oxoisochromene-3-carboxamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)c1cc2ccccc2c(=O)o1
InChIInChI=1S/C17H12N2O5/c1-10-8-12(19(22)23)6-7-14(10)18-16(20)15-9-11-4-2-3-5-13(11)17(21)24-15/h2-9H,1H3,(H,18,20)
InChIKeyBGNPRUSCDITADY-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

N-(2,4-dichlorophenyl)-1-oxoisochromene-3-carboxamide
CID 4905455
N-(3-methylsulfanylphenyl)-7-nitro-1-oxoisochromene-3-carboxamide
CID 175652016
N-(2,4-dimethoxyphenyl)-1-oxoisochromene-3-carboxamide
CID 99797944
N-[(2-methyl-4-nitrophenyl)carbamothioyl]naphthalene-1-carboxamide
CID 2901479
N-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]-1-oxoisochromene-3-carboxamide
CID 2910312
N-[2-methyl-4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 21214915
6-methoxy-N-(2-methylphenyl)-1-oxoisochromene-3-carboxamide
CID 175651899
N-(2,4-dimethylphenyl)-6-nitro-2-oxochromene-3-carboxamide
CID 712627
N-(4-acetylphenyl)-1-oxoisochromene-3-carboxamide
CID 753024
N-cyclopropyl-7-nitro-1-oxoisochromene-3-carboxamide
CID 172904128
N-(2-methyl-4-nitrophenyl)-6-naphthalen-2-yl-2-oxo-1H-pyridine-3-carboxamide
CID 66497495
N-(6-chloro-3-pyridinyl)-6-nitro-1-oxoisochromene-3-carboxamide
CID 175651911

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-4-nitrophenyl)-1-oxoisochromene-3-carboxamide?
The IUPAC name of N-(2-methyl-4-nitrophenyl)-1-oxoisochromene-3-carboxamide (CID 4903893) is N-(2-methyl-4-nitrophenyl)-1-oxoisochromene-3-carboxamide.
What is the SMILES notation for N-(2-methyl-4-nitrophenyl)-1-oxoisochromene-3-carboxamide?
The canonical SMILES for N-(2-methyl-4-nitrophenyl)-1-oxoisochromene-3-carboxamide is Cc1cc([N+](=O)[O-])ccc1NC(=O)c1cc2ccccc2c(=O)o1.
What is the InChIKey of N-(2-methyl-4-nitrophenyl)-1-oxoisochromene-3-carboxamide?
The InChIKey is BGNPRUSCDITADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O5/c1-10-8-12(19(22)23)6-7-14(10)18-16(20)15-9-11-4-2-3-5-13(11)17(21)24-15/h2-9H,1H3,(H,18,20).
What are the key properties of N-(2-methyl-4-nitrophenyl)-1-oxoisochromene-3-carboxamide?
N-(2-methyl-4-nitrophenyl)-1-oxoisochromene-3-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-4-nitrophenyl)-1-oxoisochromene-3-carboxamide is sourced from PubChem (CID 4903893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).