5-[5-ethyl-2-(methylideneamino)-3-[(Z)-prop-1-enyl]imidazole-4-carbonyl]-2-hydroxybenzonitrile

C17H16N4O2 — CID 155328078

IUPAC5-[5-ethyl-2-(methylideneamino)-3-[(Z)-prop-1-enyl]imidazole-4-carbonyl]-2-hydroxybenzonitrile
SMILESC=Nc1nc(CC)c(C(=O)c2ccc(O)c(C#N)c2)n1/C=C\C
InChIInChI=1S/C17H16N4O2/c1-4-8-21-15(13(5-2)20-17(21)19-3)16(23)11-6-7-14(22)12(9-11)10-18/h4,6-9,22H,3,5H2,1-2H3/b8-4-
InChIKeyDIVIBFOLRNISQD-YWEYNIOJSA-N
MW308.34 g/mol
LogP3.08
Rot. Bonds5

About 5-[5-ethyl-2-(methylideneamino)-3-[(Z)-prop-1-enyl]imidazole-4-carbonyl]-2-hydroxybenzonitrile

5-[5-ethyl-2-(methylideneamino)-3-[(Z)-prop-1-enyl]imidazole-4-carbonyl]-2-hydroxybenzonitrile (PubChem CID 155328078) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is 5-[5-ethyl-2-(methylideneamino)-3-[(Z)-prop-1-enyl]imidazole-4-carbonyl]-2-hydroxybenzonitrile.

Molecular Properties

Compound Name5-[5-ethyl-2-(methylideneamino)-3-[(Z)-prop-1-enyl]imidazole-4-carbonyl]-2-hydroxybenzonitrile
PubChem CID155328078
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC Name5-[5-ethyl-2-(methylideneamino)-3-[(Z)-prop-1-enyl]imidazole-4-carbonyl]-2-hydroxybenzonitrile
SMILESC=Nc1nc(CC)c(C(=O)c2ccc(O)c(C#N)c2)n1/C=C\C
InChIInChI=1S/C17H16N4O2/c1-4-8-21-15(13(5-2)20-17(21)19-3)16(23)11-6-7-14(22)12(9-11)10-18/h4,6-9,22H,3,5H2,1-2H3/b8-4-
InChIKeyDIVIBFOLRNISQD-YWEYNIOJSA-N
XLogP3.08
TPSA91.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-[5-ethyl-1-[(E)-2-fluoroprop-1-enyl]-2-(methylideneamino)imidazole-4-carbonyl]-2-hydroxybenzonitrile
CID 155328060
5-(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidine-3-carbonyl)-2-hydroxybenzonitrile
CID 139342703
5-(2-ethylimidazo[1,2-a]pyridine-3-carbonyl)-2-hydroxy-3-iodobenzonitrile;hydrochloride
CID 140918347
ethane;(2-ethylimidazo[1,2-a]pyridin-3-yl)-(4-hydroxy-3-methylphenyl)methanone
CID 145271556
5-(2-aminoacetyl)-2-hydroxybenzonitrile
CID 84767083
3-bromo-5-(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidine-3-carbonyl)-2-hydroxybenzonitrile
CID 139342441
(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidin-3-yl)-(4-hydroxy-3-iodophenyl)methanone
CID 139342534
2-(3-cyano-4-hydroxyphenyl)butanoic acid
CID 84778234
(2-ethylimidazo[1,2-a]pyridin-3-yl)-(4-hydroxyphenyl)methanone;hydrochloride
CID 21145966
3-bromo-5-(2-ethyl-6-propan-2-yl-7,8-dihydro-5H-imidazo[1,2-c]pyrimidine-3-carbonyl)-2-hydroxybenzonitrile
CID 154624184
(2-ethyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-(4-methoxyphenyl)methanone
CID 134535449
methyl 3-cyano-4-hydroxybenzoate;methyl 3-cyano-4-methoxybenzoate
CID 67553335

Frequently Asked Questions

What is the IUPAC name of 5-[5-ethyl-2-(methylideneamino)-3-[(Z)-prop-1-enyl]imidazole-4-carbonyl]-2-hydroxybenzonitrile?
The IUPAC name of 5-[5-ethyl-2-(methylideneamino)-3-[(Z)-prop-1-enyl]imidazole-4-carbonyl]-2-hydroxybenzonitrile (CID 155328078) is 5-[5-ethyl-2-(methylideneamino)-3-[(Z)-prop-1-enyl]imidazole-4-carbonyl]-2-hydroxybenzonitrile.
What is the SMILES notation for 5-[5-ethyl-2-(methylideneamino)-3-[(Z)-prop-1-enyl]imidazole-4-carbonyl]-2-hydroxybenzonitrile?
The canonical SMILES for 5-[5-ethyl-2-(methylideneamino)-3-[(Z)-prop-1-enyl]imidazole-4-carbonyl]-2-hydroxybenzonitrile is C=Nc1nc(CC)c(C(=O)c2ccc(O)c(C#N)c2)n1/C=C\C.
What is the InChIKey of 5-[5-ethyl-2-(methylideneamino)-3-[(Z)-prop-1-enyl]imidazole-4-carbonyl]-2-hydroxybenzonitrile?
The InChIKey is DIVIBFOLRNISQD-YWEYNIOJSA-N. The full InChI is InChI=1S/C17H16N4O2/c1-4-8-21-15(13(5-2)20-17(21)19-3)16(23)11-6-7-14(22)12(9-11)10-18/h4,6-9,22H,3,5H2,1-2H3/b8-4-.
What are the key properties of 5-[5-ethyl-2-(methylideneamino)-3-[(Z)-prop-1-enyl]imidazole-4-carbonyl]-2-hydroxybenzonitrile?
5-[5-ethyl-2-(methylideneamino)-3-[(Z)-prop-1-enyl]imidazole-4-carbonyl]-2-hydroxybenzonitrile has a molecular weight of 308.34 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-ethyl-2-(methylideneamino)-3-[(Z)-prop-1-enyl]imidazole-4-carbonyl]-2-hydroxybenzonitrile is sourced from PubChem (CID 155328078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).