ethyl (Z)-2-(1H-benzimidazol-2-yl)-3-(cyanoamino)prop-2-enoate

C13H12N4O2 — CID 5471367

IUPACethyl (Z)-2-(1H-benzimidazol-2-yl)-3-(cyanoamino)prop-2-enoate
SMILESCCOC(=O)/C(=C\NC#N)c1nc2ccccc2[nH]1
InChIInChI=1S/C13H12N4O2/c1-2-19-13(18)9(7-15-8-14)12-16-10-5-3-4-6-11(10)17-12/h3-7,15H,2H2,1H3,(H,16,17)/b9-7-
InChIKeyPFIIRGZGEJAIDE-CLFYSBASSA-N
MW256.26 g/mol
LogP1.54
Rot. Bonds4

About ethyl (Z)-2-(1H-benzimidazol-2-yl)-3-(cyanoamino)prop-2-enoate

ethyl (Z)-2-(1H-benzimidazol-2-yl)-3-(cyanoamino)prop-2-enoate (PubChem CID 5471367) has the molecular formula C13H12N4O2 and a molecular weight of 256.26 g/mol. Its IUPAC name is ethyl (Z)-2-(1H-benzimidazol-2-yl)-3-(cyanoamino)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-(1H-benzimidazol-2-yl)-3-(cyanoamino)prop-2-enoate
PubChem CID5471367
Molecular FormulaC13H12N4O2
Molecular Weight256.26 g/mol
Exact Mass256.10
IUPAC Nameethyl (Z)-2-(1H-benzimidazol-2-yl)-3-(cyanoamino)prop-2-enoate
SMILESCCOC(=O)/C(=C\NC#N)c1nc2ccccc2[nH]1
InChIInChI=1S/C13H12N4O2/c1-2-19-13(18)9(7-15-8-14)12-16-10-5-3-4-6-11(10)17-12/h3-7,15H,2H2,1H3,(H,16,17)/b9-7-
InChIKeyPFIIRGZGEJAIDE-CLFYSBASSA-N
XLogP1.54
TPSA90.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-2-(1H-benzimidazol-2-yl)-3-(2,2-diethoxyethylamino)prop-2-enoate
CID 5471362
ethyl (E)-2-(1H-benzimidazol-2-yl)-3-[(2-hydroxy-2-phenylethyl)amino]prop-2-enoate
CID 20832376
ethyl (E)-3-(1H-benzimidazol-2-ylamino)-2-cyanoprop-2-enoate
CID 12955102
ethyl (E)-3-[4-(1H-benzimidazol-2-yl)anilino]-2-cyanoprop-2-enoate
CID 8811294
(E)-2-(1H-benzimidazol-2-yl)-3-ethoxyprop-2-enenitrile
CID 66489792
ethyl 2-[2-(1H-benzimidazol-2-yl)ethylamino]-2-oxoacetate
CID 110461546
ethyl 4-[(2Z)-2-[1H-benzimidazol-2-yl(cyano)methylidene]hydrazinyl]benzoate
CID 135555016
ethyl N-(1H-benzimidazol-2-ylmethyl)carbamate
CID 18590006
ethyl (E)-3-(2-amino-4,5-dichloroanilino)-2-(5,6-dichloro-1H-benzimidazol-2-yl)prop-2-enoate
CID 146166362
ethyl 2-[3-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]indol-1-yl]acetate
CID 21231306
2-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-ethoxyphenoxy]acetic acid
CID 4112827
3-(1H-benzimidazol-2-yl)-2-methyl-3-oxopropanenitrile
CID 163227911

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-(1H-benzimidazol-2-yl)-3-(cyanoamino)prop-2-enoate?
The IUPAC name of ethyl (Z)-2-(1H-benzimidazol-2-yl)-3-(cyanoamino)prop-2-enoate (CID 5471367) is ethyl (Z)-2-(1H-benzimidazol-2-yl)-3-(cyanoamino)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-(1H-benzimidazol-2-yl)-3-(cyanoamino)prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-(1H-benzimidazol-2-yl)-3-(cyanoamino)prop-2-enoate is CCOC(=O)/C(=C\NC#N)c1nc2ccccc2[nH]1.
What is the InChIKey of ethyl (Z)-2-(1H-benzimidazol-2-yl)-3-(cyanoamino)prop-2-enoate?
The InChIKey is PFIIRGZGEJAIDE-CLFYSBASSA-N. The full InChI is InChI=1S/C13H12N4O2/c1-2-19-13(18)9(7-15-8-14)12-16-10-5-3-4-6-11(10)17-12/h3-7,15H,2H2,1H3,(H,16,17)/b9-7-.
What are the key properties of ethyl (Z)-2-(1H-benzimidazol-2-yl)-3-(cyanoamino)prop-2-enoate?
ethyl (Z)-2-(1H-benzimidazol-2-yl)-3-(cyanoamino)prop-2-enoate has a molecular weight of 256.26 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-(1H-benzimidazol-2-yl)-3-(cyanoamino)prop-2-enoate is sourced from PubChem (CID 5471367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).