ethyl 2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)prop-2-enoate

C15H15N3O3 — CID 958230

IUPACethyl 2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)prop-2-enoate
SMILESCCOC(=O)C(C#N)=Cc1ccc2c(c1)n(C)c(=O)n2C
InChIInChI=1S/C15H15N3O3/c1-4-21-14(19)11(9-16)7-10-5-6-12-13(8-10)18(3)15(20)17(12)2/h5-8H,4H2,1-3H3
InChIKeyOJKOEXNQTCGROI-UHFFFAOYSA-N
MW285.30 g/mol
LogP1.35
Rot. Bonds3

About ethyl 2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)prop-2-enoate

ethyl 2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)prop-2-enoate (PubChem CID 958230) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is ethyl 2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)prop-2-enoate
PubChem CID958230
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Nameethyl 2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)prop-2-enoate
SMILESCCOC(=O)C(C#N)=Cc1ccc2c(c1)n(C)c(=O)n2C
InChIInChI=1S/C15H15N3O3/c1-4-21-14(19)11(9-16)7-10-5-6-12-13(8-10)18(3)15(20)17(12)2/h5-8H,4H2,1-3H3
InChIKeyOJKOEXNQTCGROI-UHFFFAOYSA-N
XLogP1.35
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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)-3-(4-aminophenyl)-2-cyanoprop-2-enoate
CID 2307363
4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phthalic acid
CID 139578158
ethyl (E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 6515924
ethyl 2-cyano-3-(3-hydroxyphenyl)prop-2-enoate
CID 733994
(E)-2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(3,4-dimethylphenyl)prop-2-enamide
CID 6066054
ethyl (Z)-2-cyano-3-(4-ethylphenyl)prop-2-enoate
CID 6379099
2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(2,4-dimethylphenyl)prop-2-enamide
CID 4903887
(E)-2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 2360179
ethyl (Z)-2-cyano-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate
CID 6062082
ethyl (E)-2-cyano-3-(3-fluorophenyl)prop-2-enoate
CID 803189
ethyl (Z)-2-cyano-3-[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate
CID 10496860
ethyl (E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;4-hydroxy-3-methoxybenzaldehyde
CID 163364809

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)prop-2-enoate?
The IUPAC name of ethyl 2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)prop-2-enoate (CID 958230) is ethyl 2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)prop-2-enoate.
What is the SMILES notation for ethyl 2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)prop-2-enoate?
The canonical SMILES for ethyl 2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)prop-2-enoate is CCOC(=O)C(C#N)=Cc1ccc2c(c1)n(C)c(=O)n2C.
What is the InChIKey of ethyl 2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)prop-2-enoate?
The InChIKey is OJKOEXNQTCGROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3/c1-4-21-14(19)11(9-16)7-10-5-6-12-13(8-10)18(3)15(20)17(12)2/h5-8H,4H2,1-3H3.
What are the key properties of ethyl 2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)prop-2-enoate?
ethyl 2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)prop-2-enoate has a molecular weight of 285.30 g/mol, XLogP of 1.35, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)prop-2-enoate is sourced from PubChem (CID 958230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).