3-(5-chloro-1-methylimidazol-2-yl)-N-(2-chlorophenyl)-2-cyanoprop-2-enamide

C14H10Cl2N4O — CID 126798005

IUPAC3-(5-chloro-1-methylimidazol-2-yl)-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
SMILESCn1c(Cl)cnc1C=C(C#N)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C14H10Cl2N4O/c1-20-12(16)8-18-13(20)6-9(7-17)14(21)19-11-5-3-2-4-10(11)15/h2-6,8H,1H3,(H,19,21)
InChIKeyVVKQEOWBEYKBAI-UHFFFAOYSA-N
MW321.17 g/mol
LogP3.27
Rot. Bonds3

About 3-(5-chloro-1-methylimidazol-2-yl)-N-(2-chlorophenyl)-2-cyanoprop-2-enamide

3-(5-chloro-1-methylimidazol-2-yl)-N-(2-chlorophenyl)-2-cyanoprop-2-enamide (PubChem CID 126798005) has the molecular formula C14H10Cl2N4O and a molecular weight of 321.17 g/mol. Its IUPAC name is 3-(5-chloro-1-methylimidazol-2-yl)-N-(2-chlorophenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name3-(5-chloro-1-methylimidazol-2-yl)-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
PubChem CID126798005
Molecular FormulaC14H10Cl2N4O
Molecular Weight321.17 g/mol
Exact Mass320.02
IUPAC Name3-(5-chloro-1-methylimidazol-2-yl)-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
SMILESCn1c(Cl)cnc1C=C(C#N)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C14H10Cl2N4O/c1-20-12(16)8-18-13(20)6-9(7-17)14(21)19-11-5-3-2-4-10(11)15/h2-6,8H,1H3,(H,19,21)
InChIKeyVVKQEOWBEYKBAI-UHFFFAOYSA-N
XLogP3.27
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.17
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-(4-acetamidophenyl)-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 5241148
N-(2-chlorophenyl)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 4083791
(E)-N-(2-chlorophenyl)-2-cyano-3-(thiadiazol-4-yl)prop-2-enamide
CID 47203646
(E)-N-(2-chlorophenyl)-2-cyano-3-(2,4-dimethylphenyl)prop-2-enamide
CID 7967198
N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)prop-2-enamide
CID 75692904
3-(2-chlorophenyl)-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 4796926
(Z)-N-(2-chlorophenyl)-2-cyano-3-(2-ethylanilino)prop-2-enamide
CID 108824495
(Z)-N-(2-chlorophenyl)-2-cyano-3-(2-methyl-1H-indol-3-yl)prop-2-enamide
CID 23476794
(E)-N-(2-chlorophenyl)-2-cyano-3-(4-prop-2-ynoxyphenyl)prop-2-enamide
CID 99905060
(E)-N-(2-chlorophenyl)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enamide
CID 18863503
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(4-hydroxyphenyl)prop-2-enamide
CID 7515839
(Z)-N-(2-chlorophenyl)-3-[(4-chloro-2-pyridinyl)amino]-2-cyanoprop-2-enamide
CID 108824606

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1-methylimidazol-2-yl)-N-(2-chlorophenyl)-2-cyanoprop-2-enamide?
The IUPAC name of 3-(5-chloro-1-methylimidazol-2-yl)-N-(2-chlorophenyl)-2-cyanoprop-2-enamide (CID 126798005) is 3-(5-chloro-1-methylimidazol-2-yl)-N-(2-chlorophenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for 3-(5-chloro-1-methylimidazol-2-yl)-N-(2-chlorophenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for 3-(5-chloro-1-methylimidazol-2-yl)-N-(2-chlorophenyl)-2-cyanoprop-2-enamide is Cn1c(Cl)cnc1C=C(C#N)C(=O)Nc1ccccc1Cl.
What is the InChIKey of 3-(5-chloro-1-methylimidazol-2-yl)-N-(2-chlorophenyl)-2-cyanoprop-2-enamide?
The InChIKey is VVKQEOWBEYKBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2N4O/c1-20-12(16)8-18-13(20)6-9(7-17)14(21)19-11-5-3-2-4-10(11)15/h2-6,8H,1H3,(H,19,21).
What are the key properties of 3-(5-chloro-1-methylimidazol-2-yl)-N-(2-chlorophenyl)-2-cyanoprop-2-enamide?
3-(5-chloro-1-methylimidazol-2-yl)-N-(2-chlorophenyl)-2-cyanoprop-2-enamide has a molecular weight of 321.17 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-1-methylimidazol-2-yl)-N-(2-chlorophenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 126798005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).