(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonitrile;hydrochloride

C7H12ClN3 — CID 162690628

IUPAC(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonitrile;hydrochloride
SMILESCl.N#CN1[C@H]2CC[C@@H]1[C@H](N)C2
InChIInChI=1S/C7H11N3.ClH/c8-4-10-5-1-2-7(10)6(9)3-5;/h5-7H,1-3,9H2;1H/t5-,6+,7+;/m0./s1
InChIKeyLGRICGFGYSZIPV-VWZUFWLJSA-N
MW173.65 g/mol
LogP0.45
Rot. Bonds

About (1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonitrile;hydrochloride

(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonitrile;hydrochloride (PubChem CID 162690628) has the molecular formula C7H12ClN3 and a molecular weight of 173.65 g/mol. Its IUPAC name is (1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonitrile;hydrochloride.

Molecular Properties

Compound Name(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonitrile;hydrochloride
PubChem CID162690628
Molecular FormulaC7H12ClN3
Molecular Weight173.65 g/mol
Exact Mass173.07
IUPAC Name(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonitrile;hydrochloride
SMILESCl.N#CN1[C@H]2CC[C@@H]1[C@H](N)C2
InChIInChI=1S/C7H11N3.ClH/c8-4-10-5-1-2-7(10)6(9)3-5;/h5-7H,1-3,9H2;1H/t5-,6+,7+;/m0./s1
InChIKeyLGRICGFGYSZIPV-VWZUFWLJSA-N
XLogP0.45
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.65
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

(1R,2R,4S)-7-propan-2-yl-7-azabicyclo[2.2.1]heptan-2-amine
CID 164821448
tert-butyl N-[(1S,2S,4R)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]carbamate
CID 162690713
(1R,2R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-amine
CID 124527057
(1S,2R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-amine
CID 124925903
7-azabicyclo[4.1.0]heptane-7-carbonitrile
CID 45087106
3,7-dioxa-9-azabicyclo[3.3.1]nonane-9-carbonitrile
CID 130815521
(1S,6R,7R)-9-azabicyclo[4.2.1]nonane-7,9-diamine
CID 166671628
(2R)-2-aminocyclopropane-1-carbonitrile;hydrochloride
CID 154574514
7-methyl-7-azabicyclo[2.2.1]heptane-2-carbonitrile
CID 21188393
(1R,2S,3R,5S)-2-fluoro-8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-amine
CID 170050723
(3S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(3,5-dichlorophenyl)pyrrolidine-3-carboxamide
CID 162690770
(1S,4R,5S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-2-(3,5-dichlorophenyl)-2-azabicyclo[3.1.0]hexane-4-carboxamide
CID 162690728

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonitrile;hydrochloride?
The IUPAC name of (1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonitrile;hydrochloride (CID 162690628) is (1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonitrile;hydrochloride.
What is the SMILES notation for (1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonitrile;hydrochloride?
The canonical SMILES for (1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonitrile;hydrochloride is Cl.N#CN1[C@H]2CC[C@@H]1[C@H](N)C2.
What is the InChIKey of (1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonitrile;hydrochloride?
The InChIKey is LGRICGFGYSZIPV-VWZUFWLJSA-N. The full InChI is InChI=1S/C7H11N3.ClH/c8-4-10-5-1-2-7(10)6(9)3-5;/h5-7H,1-3,9H2;1H/t5-,6+,7+;/m0./s1.
What are the key properties of (1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonitrile;hydrochloride?
(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonitrile;hydrochloride has a molecular weight of 173.65 g/mol, XLogP of 0.45, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonitrile;hydrochloride is sourced from PubChem (CID 162690628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).