(2E)-2-(1,2-dicyano-3-iminoprop-2-enylidene)-5-methyliminopyrrole-3,4-dicarbonitrile

C12H5N7 — CID 176517134

IUPAC(2E)-2-(1,2-dicyano-3-iminoprop-2-enylidene)-5-methyliminopyrrole-3,4-dicarbonitrile
SMILESC/N=C1\N/C(=C(/C#N)C(=C=N)C#N)C(C#N)=C1C#N
InChIInChI=1S/C12H5N7/c1-18-12-10(6-17)9(5-16)11(19-12)8(4-15)7(2-13)3-14/h13H,1H3,(H,18,19)/b11-8-
InChIKeyBDRVUCCSPPEAIE-FLIBITNWSA-N
MW247.22 g/mol
LogP0.44
Rot. Bonds1

About (2E)-2-(1,2-dicyano-3-iminoprop-2-enylidene)-5-methyliminopyrrole-3,4-dicarbonitrile

(2E)-2-(1,2-dicyano-3-iminoprop-2-enylidene)-5-methyliminopyrrole-3,4-dicarbonitrile (PubChem CID 176517134) has the molecular formula C12H5N7 and a molecular weight of 247.22 g/mol. Its IUPAC name is (2E)-2-(1,2-dicyano-3-iminoprop-2-enylidene)-5-methyliminopyrrole-3,4-dicarbonitrile.

Molecular Properties

Compound Name(2E)-2-(1,2-dicyano-3-iminoprop-2-enylidene)-5-methyliminopyrrole-3,4-dicarbonitrile
PubChem CID176517134
Molecular FormulaC12H5N7
Molecular Weight247.22 g/mol
Exact Mass247.06
IUPAC Name(2E)-2-(1,2-dicyano-3-iminoprop-2-enylidene)-5-methyliminopyrrole-3,4-dicarbonitrile
SMILESC/N=C1\N/C(=C(/C#N)C(=C=N)C#N)C(C#N)=C1C#N
InChIInChI=1S/C12H5N7/c1-18-12-10(6-17)9(5-16)11(19-12)8(4-15)7(2-13)3-14/h13H,1H3,(H,18,19)/b11-8-
InChIKeyBDRVUCCSPPEAIE-FLIBITNWSA-N
XLogP0.44
TPSA143.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-(1,2-dicyano-3-iminoprop-2-enylidene)-5-methyliminopyrrole-3,4-dicarbonitrile?
The IUPAC name of (2E)-2-(1,2-dicyano-3-iminoprop-2-enylidene)-5-methyliminopyrrole-3,4-dicarbonitrile (CID 176517134) is (2E)-2-(1,2-dicyano-3-iminoprop-2-enylidene)-5-methyliminopyrrole-3,4-dicarbonitrile.
What is the SMILES notation for (2E)-2-(1,2-dicyano-3-iminoprop-2-enylidene)-5-methyliminopyrrole-3,4-dicarbonitrile?
The canonical SMILES for (2E)-2-(1,2-dicyano-3-iminoprop-2-enylidene)-5-methyliminopyrrole-3,4-dicarbonitrile is C/N=C1\N/C(=C(/C#N)C(=C=N)C#N)C(C#N)=C1C#N.
What is the InChIKey of (2E)-2-(1,2-dicyano-3-iminoprop-2-enylidene)-5-methyliminopyrrole-3,4-dicarbonitrile?
The InChIKey is BDRVUCCSPPEAIE-FLIBITNWSA-N. The full InChI is InChI=1S/C12H5N7/c1-18-12-10(6-17)9(5-16)11(19-12)8(4-15)7(2-13)3-14/h13H,1H3,(H,18,19)/b11-8-.
What are the key properties of (2E)-2-(1,2-dicyano-3-iminoprop-2-enylidene)-5-methyliminopyrrole-3,4-dicarbonitrile?
(2E)-2-(1,2-dicyano-3-iminoprop-2-enylidene)-5-methyliminopyrrole-3,4-dicarbonitrile has a molecular weight of 247.22 g/mol, XLogP of 0.44, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(1,2-dicyano-3-iminoprop-2-enylidene)-5-methyliminopyrrole-3,4-dicarbonitrile is sourced from PubChem (CID 176517134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).