methyl (E)-3-(5-methyl-1H-imidazol-4-yl)prop-2-enoate

C8H10N2O2 — CID 13206436

IUPACmethyl (E)-3-(5-methyl-1H-imidazol-4-yl)prop-2-enoate
SMILESCOC(=O)/C=C/c1nc[nH]c1C
InChIInChI=1S/C8H10N2O2/c1-6-7(10-5-9-6)3-4-8(11)12-2/h3-5H,1-2H3,(H,9,10)/b4-3+
InChIKeySGNTXZVLKUBQEY-ONEGZZNKSA-N
MW166.18 g/mol
LogP0.90
Rot. Bonds2

About methyl (E)-3-(5-methyl-1H-imidazol-4-yl)prop-2-enoate

methyl (E)-3-(5-methyl-1H-imidazol-4-yl)prop-2-enoate (PubChem CID 13206436) has the molecular formula C8H10N2O2 and a molecular weight of 166.18 g/mol. Its IUPAC name is methyl (E)-3-(5-methyl-1H-imidazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(5-methyl-1H-imidazol-4-yl)prop-2-enoate
PubChem CID13206436
Molecular FormulaC8H10N2O2
Molecular Weight166.18 g/mol
Exact Mass166.07
IUPAC Namemethyl (E)-3-(5-methyl-1H-imidazol-4-yl)prop-2-enoate
SMILESCOC(=O)/C=C/c1nc[nH]c1C
InChIInChI=1S/C8H10N2O2/c1-6-7(10-5-9-6)3-4-8(11)12-2/h3-5H,1-2H3,(H,9,10)/b4-3+
InChIKeySGNTXZVLKUBQEY-ONEGZZNKSA-N
XLogP0.90
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(2,5-dimethylthiophen-3-yl)-3-(5-methyl-1H-imidazol-4-yl)prop-2-en-1-one
CID 14987263
(E)-3-(5-methyl-1H-imidazol-4-yl)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one
CID 14987264
3-(5-methyl-1H-imidazol-4-yl)-1-naphthalen-1-ylprop-2-en-1-one
CID 54067413
(E)-but-2-ene;ethane;5-methyl-4-[(Z)-prop-1-enyl]-1H-imidazole
CID 145381540
methyl 3-(5-fluoro-3-methyl-2-pyridinyl)prop-2-enoate
CID 169478775
methyl 5-methyl-1H-imidazole-4-carboxylate
CID 587740
methyl 2-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-methylpyridine-3-carboxylate
CID 11356776
but-2-enedioic acid;3-(5-methyl-1H-imidazol-4-yl)-1-naphthalen-2-ylprop-2-en-1-one
CID 67900239
methyl (E)-3-[3,5-bis[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 11823692
2-(3-methoxy-3-oxoprop-1-enyl)pyridine-3-carboxylic acid
CID 169479048
methyl 3-(5-chloro-3-fluoro-2-pyridinyl)prop-2-enoate
CID 169478798
methyl (E)-3-(4-chloro-3-sulfanyl-2-pyridinyl)prop-2-enoate
CID 143321086

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(5-methyl-1H-imidazol-4-yl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(5-methyl-1H-imidazol-4-yl)prop-2-enoate (CID 13206436) is methyl (E)-3-(5-methyl-1H-imidazol-4-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(5-methyl-1H-imidazol-4-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(5-methyl-1H-imidazol-4-yl)prop-2-enoate is COC(=O)/C=C/c1nc[nH]c1C.
What is the InChIKey of methyl (E)-3-(5-methyl-1H-imidazol-4-yl)prop-2-enoate?
The InChIKey is SGNTXZVLKUBQEY-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H10N2O2/c1-6-7(10-5-9-6)3-4-8(11)12-2/h3-5H,1-2H3,(H,9,10)/b4-3+.
What are the key properties of methyl (E)-3-(5-methyl-1H-imidazol-4-yl)prop-2-enoate?
methyl (E)-3-(5-methyl-1H-imidazol-4-yl)prop-2-enoate has a molecular weight of 166.18 g/mol, XLogP of 0.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(5-methyl-1H-imidazol-4-yl)prop-2-enoate is sourced from PubChem (CID 13206436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).