N-(2-methyl-5-nitrophenyl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide

C16H19N3O3 — CID 71992910

IUPACN-(2-methyl-5-nitrophenyl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)N1CC2CC=CCC2C1
InChIInChI=1S/C16H19N3O3/c1-11-6-7-14(19(21)22)8-15(11)17-16(20)18-9-12-4-2-3-5-13(12)10-18/h2-3,6-8,12-13H,4-5,9-10H2,1H3,(H,17,20)
InChIKeyNSAOOZOPXLGBBQ-UHFFFAOYSA-N
MW301.35 g/mol
LogP3.33
Rot. Bonds2

About N-(2-methyl-5-nitrophenyl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide

N-(2-methyl-5-nitrophenyl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide (PubChem CID 71992910) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is N-(2-methyl-5-nitrophenyl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide.

Molecular Properties

Compound NameN-(2-methyl-5-nitrophenyl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
PubChem CID71992910
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC NameN-(2-methyl-5-nitrophenyl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)N1CC2CC=CCC2C1
InChIInChI=1S/C16H19N3O3/c1-11-6-7-14(19(21)22)8-15(11)17-16(20)18-9-12-4-2-3-5-13(12)10-18/h2-3,6-8,12-13H,4-5,9-10H2,1H3,(H,17,20)
InChIKeyNSAOOZOPXLGBBQ-UHFFFAOYSA-N
XLogP3.33
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-N,4-N-bis(2-methyl-5-nitrophenyl)cyclohexane-1,4-dicarboxamide
CID 4927083
trans-(1R,2R)-3-methylidene-1-N,2-N-bis(2-methyl-5-nitrophenyl)cyclopropane-1,2-dicarboxamide
CID 2327600
1-acetyl-N-(2-methyl-5-nitrophenyl)piperidine-4-carboxamide
CID 108804425
(3aR,7aS)-N-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
CID 74230992
(3aS,7aR)-N-(3-fluoro-4-methylphenyl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
CID 72872228
(4Z)-N-(2-methyl-5-nitrophenyl)bicyclo[6.1.0]non-4-ene-9-carboxamide
CID 5286985
1-methyl-N-(2-methyl-5-nitrophenyl)piperidine-4-carboxamide
CID 99817602
(3S)-1-methyl-N-(2-methyl-5-nitrophenyl)piperidine-3-carboxamide
CID 99970167
1-(2-methyl-5-nitrophenyl)-3-(2-methylphenyl)urea
CID 19165614
N-cyclopentyl-N'-(2-methyl-5-nitrophenyl)oxamide
CID 18588885
N,N'-bis(2-methyl-5-nitrophenyl)nonanediamide
CID 4508002
1-ethyl-3-(2-methyl-5-nitrophenyl)urea
CID 103600891

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-5-nitrophenyl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide?
The IUPAC name of N-(2-methyl-5-nitrophenyl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide (CID 71992910) is N-(2-methyl-5-nitrophenyl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide.
What is the SMILES notation for N-(2-methyl-5-nitrophenyl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide?
The canonical SMILES for N-(2-methyl-5-nitrophenyl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide is Cc1ccc([N+](=O)[O-])cc1NC(=O)N1CC2CC=CCC2C1.
What is the InChIKey of N-(2-methyl-5-nitrophenyl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide?
The InChIKey is NSAOOZOPXLGBBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-11-6-7-14(19(21)22)8-15(11)17-16(20)18-9-12-4-2-3-5-13(12)10-18/h2-3,6-8,12-13H,4-5,9-10H2,1H3,(H,17,20).
What are the key properties of N-(2-methyl-5-nitrophenyl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide?
N-(2-methyl-5-nitrophenyl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide has a molecular weight of 301.35 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-5-nitrophenyl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide is sourced from PubChem (CID 71992910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).