3-imidazol-1-ylhexan-2-yl 2-methylprop-2-enoate;hydrobromide

C13H21BrN2O2 — CID 174774166

IUPAC3-imidazol-1-ylhexan-2-yl 2-methylprop-2-enoate;hydrobromide
SMILESBr.C=C(C)C(=O)OC(C)C(CCC)n1ccnc1
InChIInChI=1S/C13H20N2O2.BrH/c1-5-6-12(15-8-7-14-9-15)11(4)17-13(16)10(2)3;/h7-9,11-12H,2,5-6H2,1,3-4H3;1H
InChIKeyNFRPHFBJWRQXKU-UHFFFAOYSA-N
MW317.23 g/mol
LogP3.31
Rot. Bonds6

About 3-imidazol-1-ylhexan-2-yl 2-methylprop-2-enoate;hydrobromide

3-imidazol-1-ylhexan-2-yl 2-methylprop-2-enoate;hydrobromide (PubChem CID 174774166) has the molecular formula C13H21BrN2O2 and a molecular weight of 317.23 g/mol. Its IUPAC name is 3-imidazol-1-ylhexan-2-yl 2-methylprop-2-enoate;hydrobromide.

Molecular Properties

Compound Name3-imidazol-1-ylhexan-2-yl 2-methylprop-2-enoate;hydrobromide
PubChem CID174774166
Molecular FormulaC13H21BrN2O2
Molecular Weight317.23 g/mol
Exact Mass316.08
IUPAC Name3-imidazol-1-ylhexan-2-yl 2-methylprop-2-enoate;hydrobromide
SMILESBr.C=C(C)C(=O)OC(C)C(CCC)n1ccnc1
InChIInChI=1S/C13H20N2O2.BrH/c1-5-6-12(15-8-7-14-9-15)11(4)17-13(16)10(2)3;/h7-9,11-12H,2,5-6H2,1,3-4H3;1H
InChIKeyNFRPHFBJWRQXKU-UHFFFAOYSA-N
XLogP3.31
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.23
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-ethenylimidazole;1-hydroxyethyl 2-methylprop-2-enoate
CID 139906170
1-imidazol-1-ylpropyl acetate
CID 126696666
propan-2-yl 4-(1-imidazol-1-ylbutyl)benzoate
CID 54557825
[(2R,3R)-3-(2-methylprop-2-enoyloxy)butan-2-yl] 2-methylprop-2-enoate
CID 91001649
1-(diethylamino)butyl 2-methylprop-2-enoate
CID 87217870
butyl-dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]phosphanium
CID 175290626
diethyl 2-imidazol-1-ylpropanedioate
CID 12742662
1-tripropoxysilylbutyl 2-methylprop-2-enoate
CID 21430825
2-[1-(2-methylprop-2-enoyloxy)ethyl]pentyl 2-methylprop-2-enoate
CID 154099219
3-imidazol-1-yl-N-(2-methylpropoxy)hexanamide
CID 115410108
4-ethyl-5-imidazol-1-yl-1-phenyloctan-1-one
CID 141146679
1-(1-methoxybutyl)imidazole
CID 118061867

Frequently Asked Questions

What is the IUPAC name of 3-imidazol-1-ylhexan-2-yl 2-methylprop-2-enoate;hydrobromide?
The IUPAC name of 3-imidazol-1-ylhexan-2-yl 2-methylprop-2-enoate;hydrobromide (CID 174774166) is 3-imidazol-1-ylhexan-2-yl 2-methylprop-2-enoate;hydrobromide.
What is the SMILES notation for 3-imidazol-1-ylhexan-2-yl 2-methylprop-2-enoate;hydrobromide?
The canonical SMILES for 3-imidazol-1-ylhexan-2-yl 2-methylprop-2-enoate;hydrobromide is Br.C=C(C)C(=O)OC(C)C(CCC)n1ccnc1.
What is the InChIKey of 3-imidazol-1-ylhexan-2-yl 2-methylprop-2-enoate;hydrobromide?
The InChIKey is NFRPHFBJWRQXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2.BrH/c1-5-6-12(15-8-7-14-9-15)11(4)17-13(16)10(2)3;/h7-9,11-12H,2,5-6H2,1,3-4H3;1H.
What are the key properties of 3-imidazol-1-ylhexan-2-yl 2-methylprop-2-enoate;hydrobromide?
3-imidazol-1-ylhexan-2-yl 2-methylprop-2-enoate;hydrobromide has a molecular weight of 317.23 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imidazol-1-ylhexan-2-yl 2-methylprop-2-enoate;hydrobromide is sourced from PubChem (CID 174774166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).