3-(8-azabicyclo[3.2.1]octan-3-ylamino)-2-nitrobenzonitrile

C14H16N4O2 — CID 104719947

IUPAC3-(8-azabicyclo[3.2.1]octan-3-ylamino)-2-nitrobenzonitrile
SMILESN#Cc1cccc(NC2CC3CCC(C2)N3)c1[N+](=O)[O-]
InChIInChI=1S/C14H16N4O2/c15-8-9-2-1-3-13(14(9)18(19)20)17-12-6-10-4-5-11(7-12)16-10/h1-3,10-12,16-17H,4-7H2
InChIKeyZXDIREWHARAOIP-UHFFFAOYSA-N
MW272.31 g/mol
LogP2.16
Rot. Bonds3

About 3-(8-azabicyclo[3.2.1]octan-3-ylamino)-2-nitrobenzonitrile

3-(8-azabicyclo[3.2.1]octan-3-ylamino)-2-nitrobenzonitrile (PubChem CID 104719947) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is 3-(8-azabicyclo[3.2.1]octan-3-ylamino)-2-nitrobenzonitrile.

Molecular Properties

Compound Name3-(8-azabicyclo[3.2.1]octan-3-ylamino)-2-nitrobenzonitrile
PubChem CID104719947
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name3-(8-azabicyclo[3.2.1]octan-3-ylamino)-2-nitrobenzonitrile
SMILESN#Cc1cccc(NC2CC3CCC(C2)N3)c1[N+](=O)[O-]
InChIInChI=1S/C14H16N4O2/c15-8-9-2-1-3-13(14(9)18(19)20)17-12-6-10-4-5-11(7-12)16-10/h1-3,10-12,16-17H,4-7H2
InChIKeyZXDIREWHARAOIP-UHFFFAOYSA-N
XLogP2.16
TPSA90.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-nitro-3-[(1-propylpiperidin-4-yl)amino]benzonitrile
CID 104717791
2-nitro-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzonitrile
CID 104717991
N-(2-chloro-4-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine
CID 61230646
2-(8-azabicyclo[3.2.1]octan-3-ylamino)-4-bromobenzonitrile
CID 114905423
2-(8-azabicyclo[3.2.1]octan-3-ylamino)-5-fluorobenzonitrile
CID 63672782
2-(3-cyano-2-nitroanilino)-N-cyclopropylpropanamide
CID 104718036
3-[(1,1-dioxothiolan-3-yl)methylamino]-2-nitrobenzonitrile
CID 104717722
N-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-amine
CID 105476083
N-(4-methoxy-2-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine
CID 61230837
3-[2-(4-methylpiperidin-1-yl)ethylamino]-2-nitrobenzonitrile
CID 104717743
2-nitro-3-(1H-pyrazol-4-ylmethylamino)benzonitrile
CID 104717708
2-(8-azabicyclo[3.2.1]octan-3-ylamino)benzenesulfonamide
CID 61230839

Frequently Asked Questions

What is the IUPAC name of 3-(8-azabicyclo[3.2.1]octan-3-ylamino)-2-nitrobenzonitrile?
The IUPAC name of 3-(8-azabicyclo[3.2.1]octan-3-ylamino)-2-nitrobenzonitrile (CID 104719947) is 3-(8-azabicyclo[3.2.1]octan-3-ylamino)-2-nitrobenzonitrile.
What is the SMILES notation for 3-(8-azabicyclo[3.2.1]octan-3-ylamino)-2-nitrobenzonitrile?
The canonical SMILES for 3-(8-azabicyclo[3.2.1]octan-3-ylamino)-2-nitrobenzonitrile is N#Cc1cccc(NC2CC3CCC(C2)N3)c1[N+](=O)[O-].
What is the InChIKey of 3-(8-azabicyclo[3.2.1]octan-3-ylamino)-2-nitrobenzonitrile?
The InChIKey is ZXDIREWHARAOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c15-8-9-2-1-3-13(14(9)18(19)20)17-12-6-10-4-5-11(7-12)16-10/h1-3,10-12,16-17H,4-7H2.
What are the key properties of 3-(8-azabicyclo[3.2.1]octan-3-ylamino)-2-nitrobenzonitrile?
3-(8-azabicyclo[3.2.1]octan-3-ylamino)-2-nitrobenzonitrile has a molecular weight of 272.31 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-azabicyclo[3.2.1]octan-3-ylamino)-2-nitrobenzonitrile is sourced from PubChem (CID 104719947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).