(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-(2-methyl-3-nitrophenyl)methanone

C15H19N3O3 — CID 61234972

IUPAC(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-(2-methyl-3-nitrophenyl)methanone
SMILESCc1c(C(=O)N2C3CCC2CC(N)C3)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H19N3O3/c1-9-13(3-2-4-14(9)18(20)21)15(19)17-11-5-6-12(17)8-10(16)7-11/h2-4,10-12H,5-8,16H2,1H3
InChIKeyIXCWRTMOEXTQEV-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.00
Rot. Bonds2

About (3-amino-8-azabicyclo[3.2.1]octan-8-yl)-(2-methyl-3-nitrophenyl)methanone

(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-(2-methyl-3-nitrophenyl)methanone (PubChem CID 61234972) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is (3-amino-8-azabicyclo[3.2.1]octan-8-yl)-(2-methyl-3-nitrophenyl)methanone.

Molecular Properties

Compound Name(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-(2-methyl-3-nitrophenyl)methanone
PubChem CID61234972
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-(2-methyl-3-nitrophenyl)methanone
SMILESCc1c(C(=O)N2C3CCC2CC(N)C3)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H19N3O3/c1-9-13(3-2-4-14(9)18(20)21)15(19)17-11-5-6-12(17)8-10(16)7-11/h2-4,10-12H,5-8,16H2,1H3
InChIKeyIXCWRTMOEXTQEV-UHFFFAOYSA-N
XLogP2.00
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.00
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

(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-(2-nitrophenyl)methanone
CID 61234044
(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-(3-methyl-2-nitrophenyl)methanone
CID 61234416
[(3R)-3-aminopyrrolidin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 81469493
(3-aminopiperidin-1-yl)-(2-methyl-3-nitrophenyl)methanone;hydrochloride
CID 119377680
(3-hydroxypyrrolidin-1-yl)-(2-methyl-3-nitrophenyl)methanone
CID 62918267
[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 31058739
2-[1-(2-methyl-3-nitrobenzoyl)azetidin-3-yl]propanoic acid
CID 116680816
N-(4-aminocyclohexyl)-2-methyl-3-nitrobenzamide;hydrochloride
CID 119474933
(2,6-dimethylmorpholin-4-yl)-(2-methyl-3-nitrophenyl)methanone
CID 5198089
(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3-hydroxy-2-methylphenyl)methanone
CID 82830242
(3-amino-2-nitrophenyl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 115549075
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 80504066

Frequently Asked Questions

What is the IUPAC name of (3-amino-8-azabicyclo[3.2.1]octan-8-yl)-(2-methyl-3-nitrophenyl)methanone?
The IUPAC name of (3-amino-8-azabicyclo[3.2.1]octan-8-yl)-(2-methyl-3-nitrophenyl)methanone (CID 61234972) is (3-amino-8-azabicyclo[3.2.1]octan-8-yl)-(2-methyl-3-nitrophenyl)methanone.
What is the SMILES notation for (3-amino-8-azabicyclo[3.2.1]octan-8-yl)-(2-methyl-3-nitrophenyl)methanone?
The canonical SMILES for (3-amino-8-azabicyclo[3.2.1]octan-8-yl)-(2-methyl-3-nitrophenyl)methanone is Cc1c(C(=O)N2C3CCC2CC(N)C3)cccc1[N+](=O)[O-].
What is the InChIKey of (3-amino-8-azabicyclo[3.2.1]octan-8-yl)-(2-methyl-3-nitrophenyl)methanone?
The InChIKey is IXCWRTMOEXTQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-9-13(3-2-4-14(9)18(20)21)15(19)17-11-5-6-12(17)8-10(16)7-11/h2-4,10-12H,5-8,16H2,1H3.
What are the key properties of (3-amino-8-azabicyclo[3.2.1]octan-8-yl)-(2-methyl-3-nitrophenyl)methanone?
(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-(2-methyl-3-nitrophenyl)methanone has a molecular weight of 289.33 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-8-azabicyclo[3.2.1]octan-8-yl)-(2-methyl-3-nitrophenyl)methanone is sourced from PubChem (CID 61234972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).