dimethyl 2-(1H-imidazol-2-ylmethylidene)propanedioate

C9H10N2O4 — CID 10703631

IUPACdimethyl 2-(1H-imidazol-2-ylmethylidene)propanedioate
SMILESCOC(=O)C(=Cc1ncc[nH]1)C(=O)OC
InChIInChI=1S/C9H10N2O4/c1-14-8(12)6(9(13)15-2)5-7-10-3-4-11-7/h3-5H,1-2H3,(H,10,11)
InChIKeyGQLFAMWWGACCIC-UHFFFAOYSA-N
MW210.19 g/mol
LogP0.14
Rot. Bonds3

About dimethyl 2-(1H-imidazol-2-ylmethylidene)propanedioate

dimethyl 2-(1H-imidazol-2-ylmethylidene)propanedioate (PubChem CID 10703631) has the molecular formula C9H10N2O4 and a molecular weight of 210.19 g/mol. Its IUPAC name is dimethyl 2-(1H-imidazol-2-ylmethylidene)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(1H-imidazol-2-ylmethylidene)propanedioate
PubChem CID10703631
Molecular FormulaC9H10N2O4
Molecular Weight210.19 g/mol
Exact Mass210.06
IUPAC Namedimethyl 2-(1H-imidazol-2-ylmethylidene)propanedioate
SMILESCOC(=O)C(=Cc1ncc[nH]1)C(=O)OC
InChIInChI=1S/C9H10N2O4/c1-14-8(12)6(9(13)15-2)5-7-10-3-4-11-7/h3-5H,1-2H3,(H,10,11)
InChIKeyGQLFAMWWGACCIC-UHFFFAOYSA-N
XLogP0.14
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

Methyl (2E)-3-(1H-imidazol-2-YL)prop-2-enoate
CID 10796926
(2E)-3-(1H-imidazol-2-yl)-2-methylprop-2-enoic acid hydrochloride
CID 137952130
Methyl (2Z)-3-(1H-imidazol-2-yl)-2-propenoate
CID 10844564
Methyl imidazolylacrylate
CID 57221599
(z)-4-(2-Imidazolylmethylidene)-2-methyloxazol-5(4h)-one
CID 129707587
methyl (E)-2-(acetyloxymethyl)-3-(1-methylimidazol-2-yl)prop-2-enoate
CID 134855599
(Z)-Ethyl 2-cyano-3-(1H-imidazol-2-yl)acrylate
CID 139085829
3-(1H-Imidazol-2-yl)-2-methylacrylic acid
CID 55255499
ethyl (E)-3-(1H-imidazol-2-yl)-2-methylprop-2-enoate
CID 10535373
methyl (E)-2-cyano-3-(1H-imidazol-2-yl)prop-2-enoate
CID 10821177
Ethyl (2E)-3-(1H-imidazol-2-yl)prop-2-enoate
CID 19105094
ethyl 3-(1H-imidazol-2-yl)prop-2-enoate
CID 53769384

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(1H-imidazol-2-ylmethylidene)propanedioate?
The IUPAC name of dimethyl 2-(1H-imidazol-2-ylmethylidene)propanedioate (CID 10703631) is dimethyl 2-(1H-imidazol-2-ylmethylidene)propanedioate.
What is the SMILES notation for dimethyl 2-(1H-imidazol-2-ylmethylidene)propanedioate?
The canonical SMILES for dimethyl 2-(1H-imidazol-2-ylmethylidene)propanedioate is COC(=O)C(=Cc1ncc[nH]1)C(=O)OC.
What is the InChIKey of dimethyl 2-(1H-imidazol-2-ylmethylidene)propanedioate?
The InChIKey is GQLFAMWWGACCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O4/c1-14-8(12)6(9(13)15-2)5-7-10-3-4-11-7/h3-5H,1-2H3,(H,10,11).
What are the key properties of dimethyl 2-(1H-imidazol-2-ylmethylidene)propanedioate?
dimethyl 2-(1H-imidazol-2-ylmethylidene)propanedioate has a molecular weight of 210.19 g/mol, XLogP of 0.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(1H-imidazol-2-ylmethylidene)propanedioate is sourced from PubChem (CID 10703631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).