5-[[(2R)-1,4-diazabicyclo[2.2.2]octan-2-yl]methylamino]-2-nitrobenzonitrile

C14H17N5O2 — CID 97309137

IUPAC5-[[(2R)-1,4-diazabicyclo[2.2.2]octan-2-yl]methylamino]-2-nitrobenzonitrile
SMILESN#Cc1cc(NC[C@@H]2CN3CCN2CC3)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H17N5O2/c15-8-11-7-12(1-2-14(11)19(20)21)16-9-13-10-17-3-5-18(13)6-4-17/h1-2,7,13,16H,3-6,9-10H2/t13-/m1/s1
InChIKeyULARFAPMUGYRCA-CYBMUJFWSA-N
MW287.32 g/mol
LogP0.88
Rot. Bonds4

About 5-[[(2R)-1,4-diazabicyclo[2.2.2]octan-2-yl]methylamino]-2-nitrobenzonitrile

5-[[(2R)-1,4-diazabicyclo[2.2.2]octan-2-yl]methylamino]-2-nitrobenzonitrile (PubChem CID 97309137) has the molecular formula C14H17N5O2 and a molecular weight of 287.32 g/mol. Its IUPAC name is 5-[[(2R)-1,4-diazabicyclo[2.2.2]octan-2-yl]methylamino]-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-[[(2R)-1,4-diazabicyclo[2.2.2]octan-2-yl]methylamino]-2-nitrobenzonitrile
PubChem CID97309137
Molecular FormulaC14H17N5O2
Molecular Weight287.32 g/mol
Exact Mass287.14
IUPAC Name5-[[(2R)-1,4-diazabicyclo[2.2.2]octan-2-yl]methylamino]-2-nitrobenzonitrile
SMILESN#Cc1cc(NC[C@@H]2CN3CCN2CC3)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H17N5O2/c15-8-11-7-12(1-2-14(11)19(20)21)16-9-13-10-17-3-5-18(13)6-4-17/h1-2,7,13,16H,3-6,9-10H2/t13-/m1/s1
InChIKeyULARFAPMUGYRCA-CYBMUJFWSA-N
XLogP0.88
TPSA85.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-3-ethoxy-4-nitroaniline
CID 99815952
5-[(1-methylpyrrolidin-3-yl)methylamino]-2-nitrobenzonitrile
CID 115500167
5-[(1-ethylpyrrolidin-3-yl)methylamino]-2-nitrobenzonitrile
CID 115500165
4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-2-(trifluoromethyl)benzonitrile
CID 133399650
5-[(1-cyclopropylcyclopropyl)methylamino]-2-nitrobenzonitrile
CID 104844189
2-nitro-5-(thian-4-ylmethylamino)benzonitrile
CID 104843805
2-nitro-5-(thiolan-3-ylmethylamino)benzonitrile
CID 107296227
5-[(2-methylcyclopentyl)methylamino]-2-nitrobenzonitrile
CID 107418668
5-[2-(4-methylpiperidin-1-yl)ethylamino]-2-nitrobenzonitrile
CID 115349362
2-nitro-5-(pent-4-ynylamino)benzonitrile
CID 104843972
5-[(1-aminocyclobutyl)methylamino]-2-nitrobenzonitrile
CID 103354149
2-nitro-5-(2-pyrrolidin-1-ylpropylamino)benzonitrile
CID 115500440

Frequently Asked Questions

What is the IUPAC name of 5-[[(2R)-1,4-diazabicyclo[2.2.2]octan-2-yl]methylamino]-2-nitrobenzonitrile?
The IUPAC name of 5-[[(2R)-1,4-diazabicyclo[2.2.2]octan-2-yl]methylamino]-2-nitrobenzonitrile (CID 97309137) is 5-[[(2R)-1,4-diazabicyclo[2.2.2]octan-2-yl]methylamino]-2-nitrobenzonitrile.
What is the SMILES notation for 5-[[(2R)-1,4-diazabicyclo[2.2.2]octan-2-yl]methylamino]-2-nitrobenzonitrile?
The canonical SMILES for 5-[[(2R)-1,4-diazabicyclo[2.2.2]octan-2-yl]methylamino]-2-nitrobenzonitrile is N#Cc1cc(NC[C@@H]2CN3CCN2CC3)ccc1[N+](=O)[O-].
What is the InChIKey of 5-[[(2R)-1,4-diazabicyclo[2.2.2]octan-2-yl]methylamino]-2-nitrobenzonitrile?
The InChIKey is ULARFAPMUGYRCA-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H17N5O2/c15-8-11-7-12(1-2-14(11)19(20)21)16-9-13-10-17-3-5-18(13)6-4-17/h1-2,7,13,16H,3-6,9-10H2/t13-/m1/s1.
What are the key properties of 5-[[(2R)-1,4-diazabicyclo[2.2.2]octan-2-yl]methylamino]-2-nitrobenzonitrile?
5-[[(2R)-1,4-diazabicyclo[2.2.2]octan-2-yl]methylamino]-2-nitrobenzonitrile has a molecular weight of 287.32 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2R)-1,4-diazabicyclo[2.2.2]octan-2-yl]methylamino]-2-nitrobenzonitrile is sourced from PubChem (CID 97309137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).