2-cyanopropanimidoyl cyanide

C5H5N3 — CID 91120933

IUPAC2-cyanopropanimidoyl cyanide
SMILES[H]/N=C(\C#N)C(C)C#N
InChIInChI=1S/C5H5N3/c1-4(2-6)5(8)3-7/h4,8H,1H3/b8-5+
InChIKeyYRVRTPUCCKMCSC-VMPITWQZSA-N
MW107.12 g/mol
LogP0.69
Rot. Bonds1

About 2-cyanopropanimidoyl cyanide

2-cyanopropanimidoyl cyanide (PubChem CID 91120933) has the molecular formula C5H5N3 and a molecular weight of 107.12 g/mol. Its IUPAC name is 2-cyanopropanimidoyl cyanide.

Molecular Properties

Compound Name2-cyanopropanimidoyl cyanide
PubChem CID91120933
Molecular FormulaC5H5N3
Molecular Weight107.12 g/mol
Exact Mass107.05
IUPAC Name2-cyanopropanimidoyl cyanide
SMILES[H]/N=C(\C#N)C(C)C#N
InChIInChI=1S/C5H5N3/c1-4(2-6)5(8)3-7/h4,8H,1H3/b8-5+
InChIKeyYRVRTPUCCKMCSC-VMPITWQZSA-N
XLogP0.69
TPSA71.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500107.12
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-imino-2-methylbutanenitrile
CID 54304607
4-diazenyl-2-methylbutanenitrile
CID 174781971
CID 169173500
CID 169173500
[(1R)-1,2-dicyano-2-iminoethyl]-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]azanium
CID 7195833
2-cyano-2-[(2-ethylphenyl)carbamoylamino]ethanimidoyl cyanide
CID 90774302
2-ethanimidoyl-3-methylbut-2-enenitrile
CID 123280745
2-cyano-N-(2-cyanopropanoyl)-N-methylpropanamide
CID 12707168
5-amino-2-methyl-3,4-dioxohexanenitrile
CID 174439405
2-cyanopropanoic acid;furan
CID 174604487
3-deuterioboranylidene-2-iminopropane-1,1,3-tricarbonitrile
CID 91145481
(Z)-but-2-enimidoyl cyanide
CID 123741154
butane;2-cyanopropanoic acid
CID 87498788

Frequently Asked Questions

What is the IUPAC name of 2-cyanopropanimidoyl cyanide?
The IUPAC name of 2-cyanopropanimidoyl cyanide (CID 91120933) is 2-cyanopropanimidoyl cyanide.
What is the SMILES notation for 2-cyanopropanimidoyl cyanide?
The canonical SMILES for 2-cyanopropanimidoyl cyanide is [H]/N=C(\C#N)C(C)C#N.
What is the InChIKey of 2-cyanopropanimidoyl cyanide?
The InChIKey is YRVRTPUCCKMCSC-VMPITWQZSA-N. The full InChI is InChI=1S/C5H5N3/c1-4(2-6)5(8)3-7/h4,8H,1H3/b8-5+.
What are the key properties of 2-cyanopropanimidoyl cyanide?
2-cyanopropanimidoyl cyanide has a molecular weight of 107.12 g/mol, XLogP of 0.69, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanopropanimidoyl cyanide is sourced from PubChem (CID 91120933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).