N-(2,5-dimethyl-4-nitrophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide

C15H19N3O3 — CID 103145425

IUPACN-(2,5-dimethyl-4-nitrophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCc1cc([N+](=O)[O-])c(C)cc1NC(=O)C1CC2CCC1N2
InChIInChI=1S/C15H19N3O3/c1-8-6-14(18(20)21)9(2)5-13(8)17-15(19)11-7-10-3-4-12(11)16-10/h5-6,10-12,16H,3-4,7H2,1-2H3,(H,17,19)
InChIKeyUTPUHTQKMGZUJK-UHFFFAOYSA-N
MW289.34 g/mol
LogP2.29
Rot. Bonds3

About N-(2,5-dimethyl-4-nitrophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide

N-(2,5-dimethyl-4-nitrophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 103145425) has the molecular formula C15H19N3O3 and a molecular weight of 289.34 g/mol. Its IUPAC name is N-(2,5-dimethyl-4-nitrophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound NameN-(2,5-dimethyl-4-nitrophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID103145425
Molecular FormulaC15H19N3O3
Molecular Weight289.34 g/mol
Exact Mass289.14
IUPAC NameN-(2,5-dimethyl-4-nitrophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCc1cc([N+](=O)[O-])c(C)cc1NC(=O)C1CC2CCC1N2
InChIInChI=1S/C15H19N3O3/c1-8-6-14(18(20)21)9(2)5-13(8)17-15(19)11-7-10-3-4-12(11)16-10/h5-6,10-12,16H,3-4,7H2,1-2H3,(H,17,19)
InChIKeyUTPUHTQKMGZUJK-UHFFFAOYSA-N
XLogP2.29
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-difluoro-6-nitrophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 81308396
N-(2,5-dimethyl-4-nitrophenyl)pyrrolidine-3-carboxamide
CID 103145465
4-amino-N-(2,5-dimethyl-4-nitrophenyl)cyclohexane-1-carboxamide
CID 103145443
N-(2,5-dimethyl-4-nitrophenyl)-4-hydroxypyrrolidine-2-carboxamide
CID 103145458
N-(2,5-dimethyl-4-nitrophenyl)prop-2-enamide
CID 70500560
N-(2-cyano-3-methylphenyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 107805027
N-(2,4-dimethyl-5-nitrophenyl)-4-hydroxypyrrolidine-2-carboxamide
CID 104757751
(2R)-N-(2,4-dimethyl-5-nitrophenyl)piperidine-2-carboxamide
CID 104914716
N-(2,5-dimethyl-4-nitrophenyl)-2-piperidin-4-ylacetamide
CID 103145405
N-(5-methyl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 103814554
2-(cyclopentylamino)-N-(2,5-dimethyl-4-nitrophenyl)acetamide
CID 103145357
N-(2,3,5,6-tetrafluorophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 107641674

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethyl-4-nitrophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of N-(2,5-dimethyl-4-nitrophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide (CID 103145425) is N-(2,5-dimethyl-4-nitrophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for N-(2,5-dimethyl-4-nitrophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for N-(2,5-dimethyl-4-nitrophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide is Cc1cc([N+](=O)[O-])c(C)cc1NC(=O)C1CC2CCC1N2.
What is the InChIKey of N-(2,5-dimethyl-4-nitrophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is UTPUHTQKMGZUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-8-6-14(18(20)21)9(2)5-13(8)17-15(19)11-7-10-3-4-12(11)16-10/h5-6,10-12,16H,3-4,7H2,1-2H3,(H,17,19).
What are the key properties of N-(2,5-dimethyl-4-nitrophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?
N-(2,5-dimethyl-4-nitrophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 289.34 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethyl-4-nitrophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 103145425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).