(2E)-N-anilino-4,5-dicyano-1H-imidazole-2-carboximidoyl cyanide

C13H7N7 — CID 137304177

IUPAC(2E)-N-anilino-4,5-dicyano-1H-imidazole-2-carboximidoyl cyanide
SMILESN#C/C(=N\Nc1ccccc1)c1nc(C#N)c(C#N)[nH]1
InChIInChI=1S/C13H7N7/c14-6-10-11(7-15)18-13(17-10)12(8-16)20-19-9-4-2-1-3-5-9/h1-5,19H,(H,17,18)/b20-12+
InChIKeyRMTQMIKVFXADNL-UDWIEESQSA-N
MW261.25 g/mol
LogP1.49
Rot. Bonds3

About (2E)-N-anilino-4,5-dicyano-1H-imidazole-2-carboximidoyl cyanide

(2E)-N-anilino-4,5-dicyano-1H-imidazole-2-carboximidoyl cyanide (PubChem CID 137304177) has the molecular formula C13H7N7 and a molecular weight of 261.25 g/mol. Its IUPAC name is (2E)-N-anilino-4,5-dicyano-1H-imidazole-2-carboximidoyl cyanide.

Molecular Properties

Compound Name(2E)-N-anilino-4,5-dicyano-1H-imidazole-2-carboximidoyl cyanide
PubChem CID137304177
Molecular FormulaC13H7N7
Molecular Weight261.25 g/mol
Exact Mass261.08
IUPAC Name(2E)-N-anilino-4,5-dicyano-1H-imidazole-2-carboximidoyl cyanide
SMILESN#C/C(=N\Nc1ccccc1)c1nc(C#N)c(C#N)[nH]1
InChIInChI=1S/C13H7N7/c14-6-10-11(7-15)18-13(17-10)12(8-16)20-19-9-4-2-1-3-5-9/h1-5,19H,(H,17,18)/b20-12+
InChIKeyRMTQMIKVFXADNL-UDWIEESQSA-N
XLogP1.49
TPSA124.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.25
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-N-(4-hydroxyanilino)-1H-benzimidazole-2-carboximidoyl cyanide
CID 136822653
4-[2-[1H-benzimidazol-2-yl(cyano)methylidene]hydrazinyl]benzoic acid
CID 4094799
N-(3-hydroxyanilino)-4-oxo-3H-quinazoline-2-carboximidoyl cyanide
CID 135527903
(2E)-N-(3-fluoroanilino)-1H-benzimidazole-2-carboximidoyl cyanide
CID 135576853
4,5-dicyano-1H-imidazole-2-carboxylic acid
CID 68756293
ethyl 4-[(2Z)-2-[1H-benzimidazol-2-yl(cyano)methylidene]hydrazinyl]benzoate
CID 135555016
N-(2-chloroanilino)-1H-benzimidazole-2-carboximidoyl cyanide
CID 3576719
2-phenyldiazenyl-1H-imidazole-4,5-dicarbonitrile
CID 136623282
(1Z)-N-anilino-3-methylbutanimidoyl cyanide
CID 10888950
(2E)-N-(2-fluoroanilino)-1H-benzimidazole-2-carboximidoyl cyanide
CID 135851014
N-anilino-2-oxopropanimidoyl cyanide
CID 830615
N-anilino-4-(4-methylphenyl)-1,3-thiazole-2-carboximidoyl cyanide
CID 5200858

Frequently Asked Questions

What is the IUPAC name of (2E)-N-anilino-4,5-dicyano-1H-imidazole-2-carboximidoyl cyanide?
The IUPAC name of (2E)-N-anilino-4,5-dicyano-1H-imidazole-2-carboximidoyl cyanide (CID 137304177) is (2E)-N-anilino-4,5-dicyano-1H-imidazole-2-carboximidoyl cyanide.
What is the SMILES notation for (2E)-N-anilino-4,5-dicyano-1H-imidazole-2-carboximidoyl cyanide?
The canonical SMILES for (2E)-N-anilino-4,5-dicyano-1H-imidazole-2-carboximidoyl cyanide is N#C/C(=N\Nc1ccccc1)c1nc(C#N)c(C#N)[nH]1.
What is the InChIKey of (2E)-N-anilino-4,5-dicyano-1H-imidazole-2-carboximidoyl cyanide?
The InChIKey is RMTQMIKVFXADNL-UDWIEESQSA-N. The full InChI is InChI=1S/C13H7N7/c14-6-10-11(7-15)18-13(17-10)12(8-16)20-19-9-4-2-1-3-5-9/h1-5,19H,(H,17,18)/b20-12+.
What are the key properties of (2E)-N-anilino-4,5-dicyano-1H-imidazole-2-carboximidoyl cyanide?
(2E)-N-anilino-4,5-dicyano-1H-imidazole-2-carboximidoyl cyanide has a molecular weight of 261.25 g/mol, XLogP of 1.49, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-anilino-4,5-dicyano-1H-imidazole-2-carboximidoyl cyanide is sourced from PubChem (CID 137304177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).