(2R)-2-phenyl-2-piperazine-1,4-diium-1-ylacetonitrile

C12H17N3+2 — CID 7131848

IUPAC(2R)-2-phenyl-2-piperazine-1,4-diium-1-ylacetonitrile
SMILESN#C[C@@H](c1ccccc1)[NH+]1CC[NH2+]CC1
InChIInChI=1S/C12H15N3/c13-10-12(11-4-2-1-3-5-11)15-8-6-14-7-9-15/h1-5,12,14H,6-9H2/p+2/t12-/m0/s1
InChIKeyBHGROGKAGDDTQA-LBPRGKRZSA-P
MW203.29 g/mol
LogP-1.29
Rot. Bonds2

About (2R)-2-phenyl-2-piperazine-1,4-diium-1-ylacetonitrile

(2R)-2-phenyl-2-piperazine-1,4-diium-1-ylacetonitrile (PubChem CID 7131848) has the molecular formula C12H17N3+2 and a molecular weight of 203.29 g/mol. Its IUPAC name is (2R)-2-phenyl-2-piperazine-1,4-diium-1-ylacetonitrile.

Molecular Properties

Compound Name(2R)-2-phenyl-2-piperazine-1,4-diium-1-ylacetonitrile
PubChem CID7131848
Molecular FormulaC12H17N3+2
Molecular Weight203.29 g/mol
Exact Mass203.14
IUPAC Name(2R)-2-phenyl-2-piperazine-1,4-diium-1-ylacetonitrile
SMILESN#C[C@@H](c1ccccc1)[NH+]1CC[NH2+]CC1
InChIInChI=1S/C12H15N3/c13-10-12(11-4-2-1-3-5-11)15-8-6-14-7-9-15/h1-5,12,14H,6-9H2/p+2/t12-/m0/s1
InChIKeyBHGROGKAGDDTQA-LBPRGKRZSA-P
XLogP-1.29
TPSA44.84 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 5-1.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

(2R)-2-[4-[(R)-cyano-(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-2-(4-methoxyphenyl)acetonitrile
CID 6968452
(2R)-2-(3-hydroxyphenyl)-2-morpholin-4-ium-4-ylacetonitrile
CID 9179415
(2S,3R)-2,3-diphenylbutanedinitrile
CID 714999
(2R)-2-bromo-2-phenylacetonitrile
CID 40572467
2-phenyl-2-phosphanylacetonitrile
CID 174529677
2-phenyl-2-(trifluoromethylsulfinyl)acetonitrile
CID 54431885
(2S)-2-(benzylamino)-2-phenylacetonitrile
CID 10619409
(2S,3R)-3-fluoro-2-hydroxy-3-phenylpropanenitrile
CID 23234191
(2S)-2-(4-iodophenyl)-2-phenylacetonitrile
CID 97184112
2-(4-iodophenyl)-2-phenylacetonitrile
CID 71668972
ethane;2-phenylpropanenitrile
CID 91366777
2,4-dimethyl-3-phenylpentanedinitrile
CID 19049764

Frequently Asked Questions

What is the IUPAC name of (2R)-2-phenyl-2-piperazine-1,4-diium-1-ylacetonitrile?
The IUPAC name of (2R)-2-phenyl-2-piperazine-1,4-diium-1-ylacetonitrile (CID 7131848) is (2R)-2-phenyl-2-piperazine-1,4-diium-1-ylacetonitrile.
What is the SMILES notation for (2R)-2-phenyl-2-piperazine-1,4-diium-1-ylacetonitrile?
The canonical SMILES for (2R)-2-phenyl-2-piperazine-1,4-diium-1-ylacetonitrile is N#C[C@@H](c1ccccc1)[NH+]1CC[NH2+]CC1.
What is the InChIKey of (2R)-2-phenyl-2-piperazine-1,4-diium-1-ylacetonitrile?
The InChIKey is BHGROGKAGDDTQA-LBPRGKRZSA-P. The full InChI is InChI=1S/C12H15N3/c13-10-12(11-4-2-1-3-5-11)15-8-6-14-7-9-15/h1-5,12,14H,6-9H2/p+2/t12-/m0/s1.
What are the key properties of (2R)-2-phenyl-2-piperazine-1,4-diium-1-ylacetonitrile?
(2R)-2-phenyl-2-piperazine-1,4-diium-1-ylacetonitrile has a molecular weight of 203.29 g/mol, XLogP of -1.29, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-phenyl-2-piperazine-1,4-diium-1-ylacetonitrile is sourced from PubChem (CID 7131848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).