N-(3-methyl-2-pyridinyl)-2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide

C21H14N4O5 — CID 1083287

IUPACN-(3-methyl-2-pyridinyl)-2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide
SMILESCc1cccnc1NC(=O)c1ccc2c(c1)C(=O)N(c1cccc([N+](=O)[O-])c1)C2=O
InChIInChI=1S/C21H14N4O5/c1-12-4-3-9-22-18(12)23-19(26)13-7-8-16-17(10-13)21(28)24(20(16)27)14-5-2-6-15(11-14)25(29)30/h2-11H,1H3,(H,22,23,26)
InChIKeyZXFDUKNPLYVOMR-UHFFFAOYSA-N
MW402.37 g/mol
LogP3.35
Rot. Bonds4

About N-(3-methyl-2-pyridinyl)-2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide

N-(3-methyl-2-pyridinyl)-2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide (PubChem CID 1083287) has the molecular formula C21H14N4O5 and a molecular weight of 402.37 g/mol. Its IUPAC name is N-(3-methyl-2-pyridinyl)-2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound NameN-(3-methyl-2-pyridinyl)-2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide
PubChem CID1083287
Molecular FormulaC21H14N4O5
Molecular Weight402.37 g/mol
Exact Mass402.10
IUPAC NameN-(3-methyl-2-pyridinyl)-2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide
SMILESCc1cccnc1NC(=O)c1ccc2c(c1)C(=O)N(c1cccc([N+](=O)[O-])c1)C2=O
InChIInChI=1S/C21H14N4O5/c1-12-4-3-9-22-18(12)23-19(26)13-7-8-16-17(10-13)21(28)24(20(16)27)14-5-2-6-15(11-14)25(29)30/h2-11H,1H3,(H,22,23,26)
InChIKeyZXFDUKNPLYVOMR-UHFFFAOYSA-N
XLogP3.35
TPSA122.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.37
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
CID 1103362
N-(4,5-dihydro-1,3-thiazol-2-yl)-2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide
CID 9322343
N-(4-fluorophenyl)-2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide
CID 1014239
N-(3,4-dimethylphenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)benzamide
CID 1103603
2-cyclopropyl-N-(3-methyl-2-pyridinyl)-1,3-dioxoisoindole-5-carboxamide
CID 71936857
2-benzyl-N-(3-methyl-2-pyridinyl)-1,3-dioxoisoindole-5-carboxamide
CID 35031539
2-(4-fluorophenyl)-N-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide
CID 9410846
N-(3-methyl-2-pyridinyl)-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide
CID 35032203
2-[3-(3,4-dimethylbenzoyl)phenyl]-5-nitroisoindole-1,3-dione
CID 1034979
phenyl 2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 5096249
2-amino-N-(3-methyl-2-pyridinyl)-5-nitrobenzamide
CID 62059685
N-(3-nitrophenyl)-2-[4-(4-nitrophenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxamide
CID 3100594

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-2-pyridinyl)-2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of N-(3-methyl-2-pyridinyl)-2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide (CID 1083287) is N-(3-methyl-2-pyridinyl)-2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for N-(3-methyl-2-pyridinyl)-2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for N-(3-methyl-2-pyridinyl)-2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide is Cc1cccnc1NC(=O)c1ccc2c(c1)C(=O)N(c1cccc([N+](=O)[O-])c1)C2=O.
What is the InChIKey of N-(3-methyl-2-pyridinyl)-2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is ZXFDUKNPLYVOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4O5/c1-12-4-3-9-22-18(12)23-19(26)13-7-8-16-17(10-13)21(28)24(20(16)27)14-5-2-6-15(11-14)25(29)30/h2-11H,1H3,(H,22,23,26).
What are the key properties of N-(3-methyl-2-pyridinyl)-2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide?
N-(3-methyl-2-pyridinyl)-2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 402.37 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-2-pyridinyl)-2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 1083287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).