2-bromoprop-2-enyl 2-imidazol-1-ylpyridine-4-carboxylate

C12H10BrN3O2 — CID 99824160

IUPAC2-bromoprop-2-enyl 2-imidazol-1-ylpyridine-4-carboxylate
SMILESC=C(Br)COC(=O)c1ccnc(-n2ccnc2)c1
InChIInChI=1S/C12H10BrN3O2/c1-9(13)7-18-12(17)10-2-3-15-11(6-10)16-5-4-14-8-16/h2-6,8H,1,7H2
InChIKeyAGRNLMZHMGDWMX-UHFFFAOYSA-N
MW308.14 g/mol
LogP2.33
Rot. Bonds4

About 2-bromoprop-2-enyl 2-imidazol-1-ylpyridine-4-carboxylate

2-bromoprop-2-enyl 2-imidazol-1-ylpyridine-4-carboxylate (PubChem CID 99824160) has the molecular formula C12H10BrN3O2 and a molecular weight of 308.14 g/mol. Its IUPAC name is 2-bromoprop-2-enyl 2-imidazol-1-ylpyridine-4-carboxylate.

Molecular Properties

Compound Name2-bromoprop-2-enyl 2-imidazol-1-ylpyridine-4-carboxylate
PubChem CID99824160
Molecular FormulaC12H10BrN3O2
Molecular Weight308.14 g/mol
Exact Mass307.00
IUPAC Name2-bromoprop-2-enyl 2-imidazol-1-ylpyridine-4-carboxylate
SMILESC=C(Br)COC(=O)c1ccnc(-n2ccnc2)c1
InChIInChI=1S/C12H10BrN3O2/c1-9(13)7-18-12(17)10-2-3-15-11(6-10)16-5-4-14-8-16/h2-6,8H,1,7H2
InChIKeyAGRNLMZHMGDWMX-UHFFFAOYSA-N
XLogP2.33
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.14
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-cyanophenyl)methyl 2-imidazol-1-ylpyridine-4-carboxylate
CID 75524577
(2,4-dimethyl-1,3-thiazol-5-yl)methyl 2-imidazol-1-ylpyridine-4-carboxylate
CID 75523078
(3-fluoro-4-methoxyphenyl)methyl 2-imidazol-1-ylpyridine-4-carboxylate
CID 86798893
N-(4-ethylphenyl)-2-imidazol-1-ylpyridine-4-carboxamide
CID 87010836
(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl 2-imidazol-1-ylpyridine-4-carboxylate
CID 75524587
2-imidazol-1-ylpyridine-4-carboximidamide
CID 24703180
N-cyclobutyl-N-(cyclopropylmethyl)-2-imidazol-1-ylpyridine-4-carboxamide
CID 166222406
[2-(aminomethyl)piperidin-1-yl]-(2-imidazol-1-yl-4-pyridinyl)methanone;dihydrochloride
CID 119469483
N-[1-(hydroxymethyl)cyclooctyl]-2-imidazol-1-ylpyridine-4-carboxamide
CID 166481441
1-(2-nitrophenyl)ethyl 2-imidazol-1-ylpyridine-4-carboxylate
CID 91649121
N-[(1S)-2-hydroxy-1-phenylethyl]-2-imidazol-1-ylpyridine-4-carboxamide
CID 110001583
N-(1-hydroxypentan-3-yl)-2-imidazol-1-ylpyridine-4-carboxamide
CID 109478737

Frequently Asked Questions

What is the IUPAC name of 2-bromoprop-2-enyl 2-imidazol-1-ylpyridine-4-carboxylate?
The IUPAC name of 2-bromoprop-2-enyl 2-imidazol-1-ylpyridine-4-carboxylate (CID 99824160) is 2-bromoprop-2-enyl 2-imidazol-1-ylpyridine-4-carboxylate.
What is the SMILES notation for 2-bromoprop-2-enyl 2-imidazol-1-ylpyridine-4-carboxylate?
The canonical SMILES for 2-bromoprop-2-enyl 2-imidazol-1-ylpyridine-4-carboxylate is C=C(Br)COC(=O)c1ccnc(-n2ccnc2)c1.
What is the InChIKey of 2-bromoprop-2-enyl 2-imidazol-1-ylpyridine-4-carboxylate?
The InChIKey is AGRNLMZHMGDWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3O2/c1-9(13)7-18-12(17)10-2-3-15-11(6-10)16-5-4-14-8-16/h2-6,8H,1,7H2.
What are the key properties of 2-bromoprop-2-enyl 2-imidazol-1-ylpyridine-4-carboxylate?
2-bromoprop-2-enyl 2-imidazol-1-ylpyridine-4-carboxylate has a molecular weight of 308.14 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoprop-2-enyl 2-imidazol-1-ylpyridine-4-carboxylate is sourced from PubChem (CID 99824160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).