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

C14H17N3O3 — CID 61234044

IUPAC(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-(2-nitrophenyl)methanone
SMILESNC1CC2CCC(C1)N2C(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O3/c15-9-7-10-5-6-11(8-9)16(10)14(18)12-3-1-2-4-13(12)17(19)20/h1-4,9-11H,5-8,15H2
InChIKeyABZWSGPXYROQJA-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.69
Rot. Bonds2

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

(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-(2-nitrophenyl)methanone (PubChem CID 61234044) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is (3-amino-8-azabicyclo[3.2.1]octan-8-yl)-(2-nitrophenyl)methanone.

Molecular Properties

Compound Name(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-(2-nitrophenyl)methanone
PubChem CID61234044
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-(2-nitrophenyl)methanone
SMILESNC1CC2CCC(C1)N2C(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O3/c15-9-7-10-5-6-11(8-9)16(10)14(18)12-3-1-2-4-13(12)17(19)20/h1-4,9-11H,5-8,15H2
InChIKeyABZWSGPXYROQJA-UHFFFAOYSA-N
XLogP1.69
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.69
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-methyl-3-nitrophenyl)methanone
CID 61234972
(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-(3-methyl-2-nitrophenyl)methanone
CID 61234416
cyclohexyl-(2-nitrophenyl)methanone
CID 82116139
[3-(aminomethyl)pyrrolidin-1-yl]-(2-nitrophenyl)methanone
CID 55030749
(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(4-chloro-2-nitrophenyl)methanone
CID 63762424
(3,4-dihydroxypyrrolidin-1-yl)-(2-nitrophenyl)methanone
CID 106671114
(3-amino-2-nitrophenyl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 115549075
(4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-(2-nitrophenyl)methanone;hydrochloride
CID 86815183
(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(2-chloro-6-nitrophenyl)methanone
CID 63762267
[3-(2-hydroxyethyl)pyrrolidin-1-yl]-(2-nitrophenyl)methanone
CID 115746394
2-methyl-1-(2-nitrobenzoyl)piperidine-4-carboxylic acid
CID 106741751
2-[1-(2-nitrobenzoyl)azetidin-3-yl]propanoic acid
CID 116681091

Frequently Asked Questions

What is the IUPAC name of (3-amino-8-azabicyclo[3.2.1]octan-8-yl)-(2-nitrophenyl)methanone?
The IUPAC name of (3-amino-8-azabicyclo[3.2.1]octan-8-yl)-(2-nitrophenyl)methanone (CID 61234044) is (3-amino-8-azabicyclo[3.2.1]octan-8-yl)-(2-nitrophenyl)methanone.
What is the SMILES notation for (3-amino-8-azabicyclo[3.2.1]octan-8-yl)-(2-nitrophenyl)methanone?
The canonical SMILES for (3-amino-8-azabicyclo[3.2.1]octan-8-yl)-(2-nitrophenyl)methanone is NC1CC2CCC(C1)N2C(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of (3-amino-8-azabicyclo[3.2.1]octan-8-yl)-(2-nitrophenyl)methanone?
The InChIKey is ABZWSGPXYROQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c15-9-7-10-5-6-11(8-9)16(10)14(18)12-3-1-2-4-13(12)17(19)20/h1-4,9-11H,5-8,15H2.
What are the key properties of (3-amino-8-azabicyclo[3.2.1]octan-8-yl)-(2-nitrophenyl)methanone?
(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-(2-nitrophenyl)methanone has a molecular weight of 275.31 g/mol, XLogP of 1.69, 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-nitrophenyl)methanone is sourced from PubChem (CID 61234044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).