2-azabicyclo[2.2.1]heptan-2-yl-[5-(ethylamino)-2-nitrophenyl]methanone

C15H19N3O3 — CID 62174045

IUPAC2-azabicyclo[2.2.1]heptan-2-yl-[5-(ethylamino)-2-nitrophenyl]methanone
SMILESCCNc1ccc([N+](=O)[O-])c(C(=O)N2CC3CCC2C3)c1
InChIInChI=1S/C15H19N3O3/c1-2-16-11-4-6-14(18(20)21)13(8-11)15(19)17-9-10-3-5-12(17)7-10/h4,6,8,10,12,16H,2-3,5,7,9H2,1H3
InChIKeyRDSMAPJOSQEZHE-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.65
Rot. Bonds4

About 2-azabicyclo[2.2.1]heptan-2-yl-[5-(ethylamino)-2-nitrophenyl]methanone

2-azabicyclo[2.2.1]heptan-2-yl-[5-(ethylamino)-2-nitrophenyl]methanone (PubChem CID 62174045) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is 2-azabicyclo[2.2.1]heptan-2-yl-[5-(ethylamino)-2-nitrophenyl]methanone.

Molecular Properties

Compound Name2-azabicyclo[2.2.1]heptan-2-yl-[5-(ethylamino)-2-nitrophenyl]methanone
PubChem CID62174045
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name2-azabicyclo[2.2.1]heptan-2-yl-[5-(ethylamino)-2-nitrophenyl]methanone
SMILESCCNc1ccc([N+](=O)[O-])c(C(=O)N2CC3CCC2C3)c1
InChIInChI=1S/C15H19N3O3/c1-2-16-11-4-6-14(18(20)21)13(8-11)15(19)17-9-10-3-5-12(17)7-10/h4,6,8,10,12,16H,2-3,5,7,9H2,1H3
InChIKeyRDSMAPJOSQEZHE-UHFFFAOYSA-N
XLogP2.65
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.65
H-Bond Donors ≤ 51
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

(5-amino-2-nitrophenyl)-(2-azabicyclo[2.2.1]heptan-2-yl)methanone
CID 62159561
(3,4-dihydroxypyrrolidin-1-yl)-[5-(ethylamino)-2-nitrophenyl]methanone
CID 106673753
[5-(ethylamino)-2-nitrophenyl]-(2-methylpiperidin-1-yl)methanone
CID 62172348
N-cyclopropyl-N-ethyl-5-(ethylamino)-2-nitrobenzamide
CID 62169978
2-azabicyclo[2.2.1]heptan-2-yl-[4-fluoro-5-(methylamino)-2-nitrophenyl]methanone
CID 62174221
2-azabicyclo[2.2.1]heptan-2-yl-(2,5-difluoro-4-nitrophenyl)methanone
CID 115736182
2-azabicyclo[2.2.1]heptan-2-yl-(2-chloro-3-nitrophenyl)methanone
CID 112576363
5-(ethylamino)-N-(2-methylcyclopropyl)-2-nitrobenzamide
CID 62408662
(1R,4R)-N-(4-bromo-3-nitrophenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide
CID 98342299
5-(ethylamino)-N-methyl-N-[(2-methylcyclopropyl)methyl]-2-nitrobenzamide
CID 63863167
5-(ethylamino)-2-nitro-N-piperidin-1-ylbenzamide
CID 83016700
3-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-N-methyl-4-nitroaniline
CID 62158787

Frequently Asked Questions

What is the IUPAC name of 2-azabicyclo[2.2.1]heptan-2-yl-[5-(ethylamino)-2-nitrophenyl]methanone?
The IUPAC name of 2-azabicyclo[2.2.1]heptan-2-yl-[5-(ethylamino)-2-nitrophenyl]methanone (CID 62174045) is 2-azabicyclo[2.2.1]heptan-2-yl-[5-(ethylamino)-2-nitrophenyl]methanone.
What is the SMILES notation for 2-azabicyclo[2.2.1]heptan-2-yl-[5-(ethylamino)-2-nitrophenyl]methanone?
The canonical SMILES for 2-azabicyclo[2.2.1]heptan-2-yl-[5-(ethylamino)-2-nitrophenyl]methanone is CCNc1ccc([N+](=O)[O-])c(C(=O)N2CC3CCC2C3)c1.
What is the InChIKey of 2-azabicyclo[2.2.1]heptan-2-yl-[5-(ethylamino)-2-nitrophenyl]methanone?
The InChIKey is RDSMAPJOSQEZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-2-16-11-4-6-14(18(20)21)13(8-11)15(19)17-9-10-3-5-12(17)7-10/h4,6,8,10,12,16H,2-3,5,7,9H2,1H3.
What are the key properties of 2-azabicyclo[2.2.1]heptan-2-yl-[5-(ethylamino)-2-nitrophenyl]methanone?
2-azabicyclo[2.2.1]heptan-2-yl-[5-(ethylamino)-2-nitrophenyl]methanone has a molecular weight of 289.33 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azabicyclo[2.2.1]heptan-2-yl-[5-(ethylamino)-2-nitrophenyl]methanone is sourced from PubChem (CID 62174045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).