ethyl (E)-3-(1H-benzimidazol-2-ylamino)-2-cyanoprop-2-enoate

C13H12N4O2 — CID 12955102

IUPACethyl (E)-3-(1H-benzimidazol-2-ylamino)-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/Nc1nc2ccccc2[nH]1
InChIInChI=1S/C13H12N4O2/c1-2-19-12(18)9(7-14)8-15-13-16-10-5-3-4-6-11(10)17-13/h3-6,8H,2H2,1H3,(H2,15,16,17)/b9-8+
InChIKeyRQYPTLLXYPSLBN-CMDGGOBGSA-N
MW256.26 g/mol
LogP1.95
Rot. Bonds4

About ethyl (E)-3-(1H-benzimidazol-2-ylamino)-2-cyanoprop-2-enoate

ethyl (E)-3-(1H-benzimidazol-2-ylamino)-2-cyanoprop-2-enoate (PubChem CID 12955102) has the molecular formula C13H12N4O2 and a molecular weight of 256.26 g/mol. Its IUPAC name is ethyl (E)-3-(1H-benzimidazol-2-ylamino)-2-cyanoprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(1H-benzimidazol-2-ylamino)-2-cyanoprop-2-enoate
PubChem CID12955102
Molecular FormulaC13H12N4O2
Molecular Weight256.26 g/mol
Exact Mass256.10
IUPAC Nameethyl (E)-3-(1H-benzimidazol-2-ylamino)-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/Nc1nc2ccccc2[nH]1
InChIInChI=1S/C13H12N4O2/c1-2-19-12(18)9(7-14)8-15-13-16-10-5-3-4-6-11(10)17-13/h3-6,8H,2H2,1H3,(H2,15,16,17)/b9-8+
InChIKeyRQYPTLLXYPSLBN-CMDGGOBGSA-N
XLogP1.95
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 ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (Z)-2-cyano-3-[(4-oxo-3H-quinazolin-2-yl)amino]prop-2-enoate
CID 135603706
ethyl (E)-3-[4-(1H-benzimidazol-2-yl)anilino]-2-cyanoprop-2-enoate
CID 8811294
ethyl 2-cyano-3-(quinolin-2-ylamino)prop-2-enoate
CID 70633577
ethyl (E)-2-cyano-3-(1H-indazol-3-ylamino)prop-2-enoate
CID 122360524
ethyl (Z)-2-(1H-benzimidazol-2-yl)-3-(cyanoamino)prop-2-enoate
CID 5471367
ethyl (E)-2-cyano-3-[(6-methyl-2-pyridinyl)amino]prop-2-enoate
CID 8811343
ethyl (E)-3-[(2-tert-butyl-3H-benzimidazol-5-yl)amino]-2-cyanoprop-2-enoate
CID 8812284
ethyl (Z)-2-cyano-3-(2,3-dichloroanilino)prop-2-enoate
CID 41386519
ethyl (E)-3-(4-aminoanilino)-2-cyanoprop-2-enoate
CID 13010812
ethyl 2-cyano-3-(2,6-dimethylanilino)prop-2-enoate
CID 70458010
ethyl (E)-2-cyano-3-[(2,4-dioxo-1H-quinazolin-3-yl)amino]prop-2-enoate
CID 8812181
ethyl (E)-2-cyano-3-[(4-phenyl-1H-pyrazol-5-yl)amino]prop-2-enoate
CID 24828379

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(1H-benzimidazol-2-ylamino)-2-cyanoprop-2-enoate?
The IUPAC name of ethyl (E)-3-(1H-benzimidazol-2-ylamino)-2-cyanoprop-2-enoate (CID 12955102) is ethyl (E)-3-(1H-benzimidazol-2-ylamino)-2-cyanoprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(1H-benzimidazol-2-ylamino)-2-cyanoprop-2-enoate?
The canonical SMILES for ethyl (E)-3-(1H-benzimidazol-2-ylamino)-2-cyanoprop-2-enoate is CCOC(=O)/C(C#N)=C/Nc1nc2ccccc2[nH]1.
What is the InChIKey of ethyl (E)-3-(1H-benzimidazol-2-ylamino)-2-cyanoprop-2-enoate?
The InChIKey is RQYPTLLXYPSLBN-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H12N4O2/c1-2-19-12(18)9(7-14)8-15-13-16-10-5-3-4-6-11(10)17-13/h3-6,8H,2H2,1H3,(H2,15,16,17)/b9-8+.
What are the key properties of ethyl (E)-3-(1H-benzimidazol-2-ylamino)-2-cyanoprop-2-enoate?
ethyl (E)-3-(1H-benzimidazol-2-ylamino)-2-cyanoprop-2-enoate has a molecular weight of 256.26 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(1H-benzimidazol-2-ylamino)-2-cyanoprop-2-enoate is sourced from PubChem (CID 12955102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).