ethyl (E)-3-[2-[2-(benzimidazol-1-yl)acetyl]hydrazinyl]-2-cyanoprop-2-enoate

C15H15N5O3 — CID 8811724

IUPACethyl (E)-3-[2-[2-(benzimidazol-1-yl)acetyl]hydrazinyl]-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/NNC(=O)Cn1cnc2ccccc21
InChIInChI=1S/C15H15N5O3/c1-2-23-15(22)11(7-16)8-18-19-14(21)9-20-10-17-12-5-3-4-6-13(12)20/h3-6,8,10,18H,2,9H2,1H3,(H,19,21)/b11-8+
InChIKeyPFEWRHIRFBPKRL-DHZHZOJOSA-N
MW313.32 g/mol
LogP0.63
Rot. Bonds6

About ethyl (E)-3-[2-[2-(benzimidazol-1-yl)acetyl]hydrazinyl]-2-cyanoprop-2-enoate

ethyl (E)-3-[2-[2-(benzimidazol-1-yl)acetyl]hydrazinyl]-2-cyanoprop-2-enoate (PubChem CID 8811724) has the molecular formula C15H15N5O3 and a molecular weight of 313.32 g/mol. Its IUPAC name is ethyl (E)-3-[2-[2-(benzimidazol-1-yl)acetyl]hydrazinyl]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[2-[2-(benzimidazol-1-yl)acetyl]hydrazinyl]-2-cyanoprop-2-enoate
PubChem CID8811724
Molecular FormulaC15H15N5O3
Molecular Weight313.32 g/mol
Exact Mass313.12
IUPAC Nameethyl (E)-3-[2-[2-(benzimidazol-1-yl)acetyl]hydrazinyl]-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/NNC(=O)Cn1cnc2ccccc21
InChIInChI=1S/C15H15N5O3/c1-2-23-15(22)11(7-16)8-18-19-14(21)9-20-10-17-12-5-3-4-6-13(12)20/h3-6,8,10,18H,2,9H2,1H3,(H,19,21)/b11-8+
InChIKeyPFEWRHIRFBPKRL-DHZHZOJOSA-N
XLogP0.63
TPSA109.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-[2-[2-(2-chlorophenoxy)acetyl]hydrazinyl]-2-cyanoprop-2-enoate
CID 8811691
ethyl 4-[[[2-(benzimidazol-1-yl)acetyl]amino]sulfamoyl]benzoate
CID 8823036
2-(benzimidazol-1-yl)-N-propylacetamide
CID 17028466
ethyl 2-cyano-3-(quinolin-2-ylamino)prop-2-enoate
CID 70633577
ethyl 2-cyano-3-[2-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)hydrazinyl]prop-2-enoate
CID 84842180
ethyl (E)-3-(1H-benzimidazol-2-ylamino)-2-cyanoprop-2-enoate
CID 12955102
ethyl (E)-2-cyano-3-[2-(4-ethylbenzoyl)hydrazinyl]prop-2-enoate
CID 8812060
ethyl (E)-3-[2-(3-butyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-2-cyanoprop-2-enoate
CID 8811932
4-(benzimidazol-1-yl)-3-oxobutanenitrile
CID 162370725
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate
CID 2395671
[2-(4-cyanoanilino)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate
CID 4257908
N'-[2-(benzimidazol-1-yl)acetyl]-4-(4-chloro-3-methylphenoxy)butanehydrazide
CID 2449865

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[2-[2-(benzimidazol-1-yl)acetyl]hydrazinyl]-2-cyanoprop-2-enoate?
The IUPAC name of ethyl (E)-3-[2-[2-(benzimidazol-1-yl)acetyl]hydrazinyl]-2-cyanoprop-2-enoate (CID 8811724) is ethyl (E)-3-[2-[2-(benzimidazol-1-yl)acetyl]hydrazinyl]-2-cyanoprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[2-[2-(benzimidazol-1-yl)acetyl]hydrazinyl]-2-cyanoprop-2-enoate?
The canonical SMILES for ethyl (E)-3-[2-[2-(benzimidazol-1-yl)acetyl]hydrazinyl]-2-cyanoprop-2-enoate is CCOC(=O)/C(C#N)=C/NNC(=O)Cn1cnc2ccccc21.
What is the InChIKey of ethyl (E)-3-[2-[2-(benzimidazol-1-yl)acetyl]hydrazinyl]-2-cyanoprop-2-enoate?
The InChIKey is PFEWRHIRFBPKRL-DHZHZOJOSA-N. The full InChI is InChI=1S/C15H15N5O3/c1-2-23-15(22)11(7-16)8-18-19-14(21)9-20-10-17-12-5-3-4-6-13(12)20/h3-6,8,10,18H,2,9H2,1H3,(H,19,21)/b11-8+.
What are the key properties of ethyl (E)-3-[2-[2-(benzimidazol-1-yl)acetyl]hydrazinyl]-2-cyanoprop-2-enoate?
ethyl (E)-3-[2-[2-(benzimidazol-1-yl)acetyl]hydrazinyl]-2-cyanoprop-2-enoate has a molecular weight of 313.32 g/mol, XLogP of 0.63, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[2-[2-(benzimidazol-1-yl)acetyl]hydrazinyl]-2-cyanoprop-2-enoate is sourced from PubChem (CID 8811724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).