ethyl 4-[(2Z)-2-[1H-benzimidazol-2-yl(cyano)methylidene]hydrazinyl]benzoate

C18H15N5O2 — CID 135555016

IUPACethyl 4-[(2Z)-2-[1H-benzimidazol-2-yl(cyano)methylidene]hydrazinyl]benzoate
SMILESCCOC(=O)c1ccc(N/N=C(/C#N)c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C18H15N5O2/c1-2-25-18(24)12-7-9-13(10-8-12)22-23-16(11-19)17-20-14-5-3-4-6-15(14)21-17/h3-10,22H,2H2,1H3,(H,20,21)/b23-16-
InChIKeyWXJJXYRDSVQPLM-KQWNVCNZSA-N
MW333.35 g/mol
LogP3.08
Rot. Bonds5

About ethyl 4-[(2Z)-2-[1H-benzimidazol-2-yl(cyano)methylidene]hydrazinyl]benzoate

ethyl 4-[(2Z)-2-[1H-benzimidazol-2-yl(cyano)methylidene]hydrazinyl]benzoate (PubChem CID 135555016) has the molecular formula C18H15N5O2 and a molecular weight of 333.35 g/mol. Its IUPAC name is ethyl 4-[(2Z)-2-[1H-benzimidazol-2-yl(cyano)methylidene]hydrazinyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(2Z)-2-[1H-benzimidazol-2-yl(cyano)methylidene]hydrazinyl]benzoate
PubChem CID135555016
Molecular FormulaC18H15N5O2
Molecular Weight333.35 g/mol
Exact Mass333.12
IUPAC Nameethyl 4-[(2Z)-2-[1H-benzimidazol-2-yl(cyano)methylidene]hydrazinyl]benzoate
SMILESCCOC(=O)c1ccc(N/N=C(/C#N)c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C18H15N5O2/c1-2-25-18(24)12-7-9-13(10-8-12)22-23-16(11-19)17-20-14-5-3-4-6-15(14)21-17/h3-10,22H,2H2,1H3,(H,20,21)/b23-16-
InChIKeyWXJJXYRDSVQPLM-KQWNVCNZSA-N
XLogP3.08
TPSA103.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 53.08
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

4-[2-[1H-benzimidazol-2-yl(cyano)methylidene]hydrazinyl]benzoic acid
CID 4094799
(2Z)-N-(4-hydroxyanilino)-1H-benzimidazole-2-carboximidoyl cyanide
CID 136822653
N-(2-chloroanilino)-1H-benzimidazole-2-carboximidoyl cyanide
CID 3576719
(2E)-N-(2-methoxyanilino)-1H-benzimidazole-2-carboximidoyl cyanide
CID 135548549
(2E)-N-(3-fluoroanilino)-1H-benzimidazole-2-carboximidoyl cyanide
CID 135576853
(2E)-N-(2-fluoroanilino)-1H-benzimidazole-2-carboximidoyl cyanide
CID 135851014
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-(ethoxycarbonylamino)benzoate
CID 135935040
(2E)-N-[(4,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-3-yl)amino]-1H-benzimidazole-2-carboximidoyl cyanide
CID 139226688
N-[1-(1H-benzimidazol-2-yl)ethylideneamino]-2-cyanoacetamide
CID 137304921
ethyl 4-[[2-[(4-chlorophenyl)hydrazinylidene]-2-cyanoacetyl]amino]benzoate
CID 155490539
ethyl (Z)-2-(1H-benzimidazol-2-yl)-3-(cyanoamino)prop-2-enoate
CID 5471367
[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-bromobenzoate
CID 137265746

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2Z)-2-[1H-benzimidazol-2-yl(cyano)methylidene]hydrazinyl]benzoate?
The IUPAC name of ethyl 4-[(2Z)-2-[1H-benzimidazol-2-yl(cyano)methylidene]hydrazinyl]benzoate (CID 135555016) is ethyl 4-[(2Z)-2-[1H-benzimidazol-2-yl(cyano)methylidene]hydrazinyl]benzoate.
What is the SMILES notation for ethyl 4-[(2Z)-2-[1H-benzimidazol-2-yl(cyano)methylidene]hydrazinyl]benzoate?
The canonical SMILES for ethyl 4-[(2Z)-2-[1H-benzimidazol-2-yl(cyano)methylidene]hydrazinyl]benzoate is CCOC(=O)c1ccc(N/N=C(/C#N)c2nc3ccccc3[nH]2)cc1.
What is the InChIKey of ethyl 4-[(2Z)-2-[1H-benzimidazol-2-yl(cyano)methylidene]hydrazinyl]benzoate?
The InChIKey is WXJJXYRDSVQPLM-KQWNVCNZSA-N. The full InChI is InChI=1S/C18H15N5O2/c1-2-25-18(24)12-7-9-13(10-8-12)22-23-16(11-19)17-20-14-5-3-4-6-15(14)21-17/h3-10,22H,2H2,1H3,(H,20,21)/b23-16-.
What are the key properties of ethyl 4-[(2Z)-2-[1H-benzimidazol-2-yl(cyano)methylidene]hydrazinyl]benzoate?
ethyl 4-[(2Z)-2-[1H-benzimidazol-2-yl(cyano)methylidene]hydrazinyl]benzoate has a molecular weight of 333.35 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2Z)-2-[1H-benzimidazol-2-yl(cyano)methylidene]hydrazinyl]benzoate is sourced from PubChem (CID 135555016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).