1-ethenylimidazole;4-ethenylpyridine;2-imidazol-1-ylethyl 2-methylprop-2-enoate;2-imidazol-1-ylethyl prop-2-enoate;1-prop-2-enylimidazole

C35H43N9O4 — CID 159784719

IUPAC1-ethenylimidazole;4-ethenylpyridine;2-imidazol-1-ylethyl 2-methylprop-2-enoate;2-imidazol-1-ylethyl prop-2-enoate;1-prop-2-enylimidazole
SMILESC=C(C)C(=O)OCCn1ccnc1.C=CC(=O)OCCn1ccnc1.C=CCn1ccnc1.C=Cc1ccncc1.C=Cn1ccnc1
InChIInChI=1S/C9H12N2O2.C8H10N2O2.C7H7N.C6H8N2.C5H6N2/c1-8(2)9(12)13-6-5-11-4-3-10-7-11;1-2-8(11)12-6-5-10-4-3-9-7-10;1-2-7-3-5-8-6-4-7;1-2-4-8-5-3-7-6-8;1-2-7-4-3-6-5-7/h3-4,7H,1,5-6H2,2H3;2-4,7H,1,5-6H2;2-6H,1H2;2-3,5-6H,1,4H2;2-5H,1H2
InChIKeyNHUOLQQUAJXIMC-UHFFFAOYSA-N
MW653.79 g/mol
LogP5.39
Rot. Bonds12

About 1-ethenylimidazole;4-ethenylpyridine;2-imidazol-1-ylethyl 2-methylprop-2-enoate;2-imidazol-1-ylethyl prop-2-enoate;1-prop-2-enylimidazole

1-ethenylimidazole;4-ethenylpyridine;2-imidazol-1-ylethyl 2-methylprop-2-enoate;2-imidazol-1-ylethyl prop-2-enoate;1-prop-2-enylimidazole (PubChem CID 159784719) has the molecular formula C35H43N9O4 and a molecular weight of 653.79 g/mol. Its IUPAC name is 1-ethenylimidazole;4-ethenylpyridine;2-imidazol-1-ylethyl 2-methylprop-2-enoate;2-imidazol-1-ylethyl prop-2-enoate;1-prop-2-enylimidazole.

Molecular Properties

Compound Name1-ethenylimidazole;4-ethenylpyridine;2-imidazol-1-ylethyl 2-methylprop-2-enoate;2-imidazol-1-ylethyl prop-2-enoate;1-prop-2-enylimidazole
PubChem CID159784719
Molecular FormulaC35H43N9O4
Molecular Weight653.79 g/mol
Exact Mass653.34
IUPAC Name1-ethenylimidazole;4-ethenylpyridine;2-imidazol-1-ylethyl 2-methylprop-2-enoate;2-imidazol-1-ylethyl prop-2-enoate;1-prop-2-enylimidazole
SMILESC=C(C)C(=O)OCCn1ccnc1.C=CC(=O)OCCn1ccnc1.C=CCn1ccnc1.C=Cc1ccncc1.C=Cn1ccnc1
InChIInChI=1S/C9H12N2O2.C8H10N2O2.C7H7N.C6H8N2.C5H6N2/c1-8(2)9(12)13-6-5-11-4-3-10-7-11;1-2-8(11)12-6-5-10-4-3-9-7-10;1-2-7-3-5-8-6-4-7;1-2-4-8-5-3-7-6-8;1-2-7-4-3-6-5-7/h3-4,7H,1,5-6H2,2H3;2-4,7H,1,5-6H2;2-6H,1H2;2-3,5-6H,1,4H2;2-5H,1H2
InChIKeyNHUOLQQUAJXIMC-UHFFFAOYSA-N
XLogP5.39
TPSA136.77 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500653.79
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

1-ethenylimidazole;2-hydroxyethyl 2-methylprop-2-enoate
CID 70536973
1-ethenylimidazole;1-hydroxyethyl 2-methylprop-2-enoate
CID 139906170
N-(3-imidazol-1-ylpropyl)-2-methylprop-2-enamide;N-(3-imidazol-1-ylpropyl)prop-2-enamide;3-imidazol-1-ylpropyl prop-2-enoate;3-pyridin-3-ylpropyl 2-methylprop-2-enoate;N-(3-pyridin-4-ylpropyl)prop-2-enamide;3-pyridin-4-ylpropyl prop-2-enoate
CID 161291633
butyl 2-methylprop-2-enoate;butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;styrene
CID 70469548
prop-2-enyl 2-methylprop-2-enoate;prop-2-enyl prop-2-enoate;styrene
CID 68553077
butyl 2-methylprop-2-enoate;butyl prop-2-enoate;3-hydroxypropyl prop-2-enoate;prop-2-enoic acid;styrene
CID 158235097
2-[bis(prop-2-enyl)amino]ethyl 2-methylprop-2-enoate;prop-2-enyl prop-2-enoate;styrene
CID 69095633
1,4-bis(ethenyl)benzene;prop-2-enyl 2-methylprop-2-enoate
CID 174791645
butyl 2-methylprop-2-enoate;2-phenoxyethyl prop-2-enoate;styrene
CID 66750102
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;2-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]ethyl prop-2-enoate
CID 160886159
bis(2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 2-methylprop-2-enoate);bis(2-(2-prop-2-enoyloxyethoxy)ethyl prop-2-enoate)
CID 160660181
4-O-[2-(2-methylprop-2-enoyloxy)ethyl] 1-O-(2-prop-2-enoyloxyethyl) (E)-but-2-enedioate
CID 178063715

Frequently Asked Questions

What is the IUPAC name of 1-ethenylimidazole;4-ethenylpyridine;2-imidazol-1-ylethyl 2-methylprop-2-enoate;2-imidazol-1-ylethyl prop-2-enoate;1-prop-2-enylimidazole?
The IUPAC name of 1-ethenylimidazole;4-ethenylpyridine;2-imidazol-1-ylethyl 2-methylprop-2-enoate;2-imidazol-1-ylethyl prop-2-enoate;1-prop-2-enylimidazole (CID 159784719) is 1-ethenylimidazole;4-ethenylpyridine;2-imidazol-1-ylethyl 2-methylprop-2-enoate;2-imidazol-1-ylethyl prop-2-enoate;1-prop-2-enylimidazole.
What is the SMILES notation for 1-ethenylimidazole;4-ethenylpyridine;2-imidazol-1-ylethyl 2-methylprop-2-enoate;2-imidazol-1-ylethyl prop-2-enoate;1-prop-2-enylimidazole?
The canonical SMILES for 1-ethenylimidazole;4-ethenylpyridine;2-imidazol-1-ylethyl 2-methylprop-2-enoate;2-imidazol-1-ylethyl prop-2-enoate;1-prop-2-enylimidazole is C=C(C)C(=O)OCCn1ccnc1.C=CC(=O)OCCn1ccnc1.C=CCn1ccnc1.C=Cc1ccncc1.C=Cn1ccnc1.
What is the InChIKey of 1-ethenylimidazole;4-ethenylpyridine;2-imidazol-1-ylethyl 2-methylprop-2-enoate;2-imidazol-1-ylethyl prop-2-enoate;1-prop-2-enylimidazole?
The InChIKey is NHUOLQQUAJXIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2.C8H10N2O2.C7H7N.C6H8N2.C5H6N2/c1-8(2)9(12)13-6-5-11-4-3-10-7-11;1-2-8(11)12-6-5-10-4-3-9-7-10;1-2-7-3-5-8-6-4-7;1-2-4-8-5-3-7-6-8;1-2-7-4-3-6-5-7/h3-4,7H,1,5-6H2,2H3;2-4,7H,1,5-6H2;2-6H,1H2;2-3,5-6H,1,4H2;2-5H,1H2.
What are the key properties of 1-ethenylimidazole;4-ethenylpyridine;2-imidazol-1-ylethyl 2-methylprop-2-enoate;2-imidazol-1-ylethyl prop-2-enoate;1-prop-2-enylimidazole?
1-ethenylimidazole;4-ethenylpyridine;2-imidazol-1-ylethyl 2-methylprop-2-enoate;2-imidazol-1-ylethyl prop-2-enoate;1-prop-2-enylimidazole has a molecular weight of 653.79 g/mol, XLogP of 5.39, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenylimidazole;4-ethenylpyridine;2-imidazol-1-ylethyl 2-methylprop-2-enoate;2-imidazol-1-ylethyl prop-2-enoate;1-prop-2-enylimidazole is sourced from PubChem (CID 159784719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).