tert-butyl 5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzimidazole-1-carboxylate

C15H17N7O2 — CID 172979395

IUPACtert-butyl 5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzimidazole-1-carboxylate
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc2c(c1)ncn2C(=O)OC(C)(C)C
InChIInChI=1S/C15H17N7O2/c1-15(2,3)24-14(23)22-8-19-10-6-9(4-5-12(10)22)20-21-11(7-16)13(17)18/h4-6,8,20H,1-3H3,(H3,17,18)/b21-11+
InChIKeyVELLWVGBGFEEEJ-SRZZPIQSSA-N
MW327.35 g/mol
LogP2.05
Rot. Bonds3

About tert-butyl 5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzimidazole-1-carboxylate

tert-butyl 5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzimidazole-1-carboxylate (PubChem CID 172979395) has the molecular formula C15H17N7O2 and a molecular weight of 327.35 g/mol. Its IUPAC name is tert-butyl 5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzimidazole-1-carboxylate
PubChem CID172979395
Molecular FormulaC15H17N7O2
Molecular Weight327.35 g/mol
Exact Mass327.14
IUPAC Nametert-butyl 5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzimidazole-1-carboxylate
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc2c(c1)ncn2C(=O)OC(C)(C)C
InChIInChI=1S/C15H17N7O2/c1-15(2,3)24-14(23)22-8-19-10-6-9(4-5-12(10)22)20-21-11(7-16)13(17)18/h4-6,8,20H,1-3H3,(H3,17,18)/b21-11+
InChIKeyVELLWVGBGFEEEJ-SRZZPIQSSA-N
XLogP2.05
TPSA142.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.35
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 5-[2-(dicyanomethylidene)hydrazinyl]benzimidazole-1-carboxylate
CID 169341046
tert-butyl 6-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3,3-dimethyl-2H-indole-1-carboxylate
CID 172977016
tert-butyl N-[5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-fluorophenyl]carbamate
CID 172977703
tert-butyl 4-[2-[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]ethyl]piperazine-1-carboxylate
CID 172978405
(1Z)-2-amino-N-(4-bromo-3-carbamoylanilino)-2-iminoethanimidoyl cyanide
CID 172976256
tert-butyl 4-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoyl]piperazine-1-carboxylate
CID 172978043
5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-methoxybenzoic acid
CID 172976196
4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-methoxybenzoic acid
CID 172931853
tert-butyl 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-fluorobenzoate
CID 172979189
(1Z)-2-amino-N-[4-[(2-carbamoyl-4-pyridinyl)oxy]anilino]-2-iminoethanimidoyl cyanide
CID 172979296
5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-hydroxybenzoic acid
CID 172931662
4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-hydroxybenzoic acid
CID 172931575

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzimidazole-1-carboxylate?
The IUPAC name of tert-butyl 5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzimidazole-1-carboxylate (CID 172979395) is tert-butyl 5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzimidazole-1-carboxylate is [H]/N=C(N)/C(C#N)=N/Nc1ccc2c(c1)ncn2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzimidazole-1-carboxylate?
The InChIKey is VELLWVGBGFEEEJ-SRZZPIQSSA-N. The full InChI is InChI=1S/C15H17N7O2/c1-15(2,3)24-14(23)22-8-19-10-6-9(4-5-12(10)22)20-21-11(7-16)13(17)18/h4-6,8,20H,1-3H3,(H3,17,18)/b21-11+.
What are the key properties of tert-butyl 5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzimidazole-1-carboxylate?
tert-butyl 5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzimidazole-1-carboxylate has a molecular weight of 327.35 g/mol, XLogP of 2.05, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzimidazole-1-carboxylate is sourced from PubChem (CID 172979395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).