2-(3-imino-2-isocyanopropylidene)propanedinitrile

C7H3N4- — CID 59024621

IUPAC2-(3-imino-2-isocyanopropylidene)propanedinitrile
SMILES[H]/N=[C-]/C(C=C(C#N)C#N)[N+]#[C-]
InChIInChI=1S/C7H3N4/c1-11-7(5-10)2-6(3-8)4-9/h2,7,10H/q-1
InChIKeyPHGLIJGQNJEBBL-UHFFFAOYSA-N
MW143.13 g/mol
LogP0.77
Rot. Bonds2

About 2-(3-imino-2-isocyanopropylidene)propanedinitrile

2-(3-imino-2-isocyanopropylidene)propanedinitrile (PubChem CID 59024621) has the molecular formula C7H3N4- and a molecular weight of 143.13 g/mol. Its IUPAC name is 2-(3-imino-2-isocyanopropylidene)propanedinitrile.

Molecular Properties

Compound Name2-(3-imino-2-isocyanopropylidene)propanedinitrile
PubChem CID59024621
Molecular FormulaC7H3N4-
Molecular Weight143.13 g/mol
Exact Mass143.04
IUPAC Name2-(3-imino-2-isocyanopropylidene)propanedinitrile
SMILES[H]/N=[C-]/C(C=C(C#N)C#N)[N+]#[C-]
InChIInChI=1S/C7H3N4/c1-11-7(5-10)2-6(3-8)4-9/h2,7,10H/q-1
InChIKeyPHGLIJGQNJEBBL-UHFFFAOYSA-N
XLogP0.77
TPSA75.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.13
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2,3,3-trimethylbutylidene)propanedinitrile
CID 15247712
3-imino-2,4-diisocyanobutanenitrile
CID 91402347
2-(sulfanylmethylidene)propanedinitrile
CID 19801161
dipotassium;hydride;2-(sulfanylmethylidene)propanedinitrile
CID 173458500
2-[2-(4-chlorophenyl)propylidene]propanedinitrile
CID 11413295
2-(hydroxymethylidene)propanedinitrile
CID 11105312
(Z)-but-2-enimidoyl cyanide
CID 123741154
disodium;1-cyano-2-isocyanoethenethiolate;sulfanide
CID 140604501
2,4,4-triisocyanobuta-1,3-diene-1,1,3-tricarbonitrile
CID 20588541
2-[3-[di(butan-2-yl)amino]prop-2-enylidene]propanedinitrile
CID 54099191
3-chloro-2-ethanimidoyl-5-methylhexa-2,4-dienenitrile
CID 123288832
(3Z)-3-fluoropenta-1,3-diene-1,1,5,5-tetracarbonitrile
CID 15866330

Frequently Asked Questions

What is the IUPAC name of 2-(3-imino-2-isocyanopropylidene)propanedinitrile?
The IUPAC name of 2-(3-imino-2-isocyanopropylidene)propanedinitrile (CID 59024621) is 2-(3-imino-2-isocyanopropylidene)propanedinitrile.
What is the SMILES notation for 2-(3-imino-2-isocyanopropylidene)propanedinitrile?
The canonical SMILES for 2-(3-imino-2-isocyanopropylidene)propanedinitrile is [H]/N=[C-]/C(C=C(C#N)C#N)[N+]#[C-].
What is the InChIKey of 2-(3-imino-2-isocyanopropylidene)propanedinitrile?
The InChIKey is PHGLIJGQNJEBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3N4/c1-11-7(5-10)2-6(3-8)4-9/h2,7,10H/q-1.
What are the key properties of 2-(3-imino-2-isocyanopropylidene)propanedinitrile?
2-(3-imino-2-isocyanopropylidene)propanedinitrile has a molecular weight of 143.13 g/mol, XLogP of 0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-imino-2-isocyanopropylidene)propanedinitrile is sourced from PubChem (CID 59024621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).