(E)-3-[5-(1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]-2-cyanoprop-2-enamide

C15H12N4O3 — CID 10565850

IUPAC(E)-3-[5-(1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]-2-cyanoprop-2-enamide
SMILESCn1c(-c2ccc3c(c2)OCO3)cnc1/C=C(\C#N)C(N)=O
InChIInChI=1S/C15H12N4O3/c1-19-11(7-18-14(19)5-10(6-16)15(17)20)9-2-3-12-13(4-9)22-8-21-12/h2-5,7H,8H2,1H3,(H2,17,20)/b10-5+
InChIKeyLOJJCDXPVXNPLX-BJMVGYQFSA-N
MW296.29 g/mol
LogP1.21
Rot. Bonds3

About (E)-3-[5-(1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]-2-cyanoprop-2-enamide

(E)-3-[5-(1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]-2-cyanoprop-2-enamide (PubChem CID 10565850) has the molecular formula C15H12N4O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is (E)-3-[5-(1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]-2-cyanoprop-2-enamide
PubChem CID10565850
Molecular FormulaC15H12N4O3
Molecular Weight296.29 g/mol
Exact Mass296.09
IUPAC Name(E)-3-[5-(1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]-2-cyanoprop-2-enamide
SMILESCn1c(-c2ccc3c(c2)OCO3)cnc1/C=C(\C#N)C(N)=O
InChIInChI=1S/C15H12N4O3/c1-19-11(7-18-14(19)5-10(6-16)15(17)20)9-2-3-12-13(4-9)22-8-21-12/h2-5,7H,8H2,1H3,(H2,17,20)/b10-5+
InChIKeyLOJJCDXPVXNPLX-BJMVGYQFSA-N
XLogP1.21
TPSA103.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 51.21
H-Bond Donors ≤ 51
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

(E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enamide
CID 9340802
(E)-2-cyano-3-(6-methyl-1,3-benzodioxol-5-yl)prop-2-enamide
CID 21234538
(Z)-2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 2361702
5-(1,3-benzodioxol-5-yl)-1-methyl-N-[(4-methylphenyl)methyl]imidazol-2-amine;oxalic acid
CID 646935
3-(1,3-benzodioxol-4-yl)-2-cyanoprop-2-enamide
CID 47301808
5-(1,3-benzodioxol-5-yl)-N-[(3-chlorophenyl)methyl]-1-methylimidazol-2-amine;oxalic acid
CID 650426
methyl (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate
CID 768567
(E)-3-(1,3-benzodioxol-5-yl)-2-(4-methylbenzoyl)prop-2-enenitrile
CID 6184524
(E)-2-cyano-3-[1-methyl-5-[(4Z)-3-methylidene-4-[(E)-2-morpholin-4-ylbut-2-enylidene]cyclohexa-1,5-dien-1-yl]pyrrol-2-yl]prop-2-enamide;ethane
CID 144927971
(Z)-2-(1,3-benzodioxole-5-carbonyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 47046491
5-(1,3-benzodioxol-5-yl)-1-methyl-N-[(4-phenylphenyl)methyl]imidazol-2-amine
CID 4274772
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrrole-2-carboxylic acid
CID 82089762

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]-2-cyanoprop-2-enamide?
The IUPAC name of (E)-3-[5-(1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]-2-cyanoprop-2-enamide (CID 10565850) is (E)-3-[5-(1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]-2-cyanoprop-2-enamide.
What is the SMILES notation for (E)-3-[5-(1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]-2-cyanoprop-2-enamide?
The canonical SMILES for (E)-3-[5-(1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]-2-cyanoprop-2-enamide is Cn1c(-c2ccc3c(c2)OCO3)cnc1/C=C(\C#N)C(N)=O.
What is the InChIKey of (E)-3-[5-(1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]-2-cyanoprop-2-enamide?
The InChIKey is LOJJCDXPVXNPLX-BJMVGYQFSA-N. The full InChI is InChI=1S/C15H12N4O3/c1-19-11(7-18-14(19)5-10(6-16)15(17)20)9-2-3-12-13(4-9)22-8-21-12/h2-5,7H,8H2,1H3,(H2,17,20)/b10-5+.
What are the key properties of (E)-3-[5-(1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]-2-cyanoprop-2-enamide?
(E)-3-[5-(1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]-2-cyanoprop-2-enamide has a molecular weight of 296.29 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 10565850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).