butanedioic acid;1-methylimidazole

C8H12N2O4 — CID 158507088

IUPACbutanedioic acid;1-methylimidazole
SMILESCn1ccnc1.O=C(O)CCC(=O)O
InChIInChI=1S/C4H6N2.C4H6O4/c1-6-3-2-5-4-6;5-3(6)1-2-4(7)8/h2-4H,1H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyHKPBDGAKSJJGKQ-UHFFFAOYSA-N
MW200.19 g/mol
LogP0.36
Rot. Bonds3

About butanedioic acid;1-methylimidazole

butanedioic acid;1-methylimidazole (PubChem CID 158507088) has the molecular formula C8H12N2O4 and a molecular weight of 200.19 g/mol. Its IUPAC name is butanedioic acid;1-methylimidazole.

Molecular Properties

Compound Namebutanedioic acid;1-methylimidazole
PubChem CID158507088
Molecular FormulaC8H12N2O4
Molecular Weight200.19 g/mol
Exact Mass200.08
IUPAC Namebutanedioic acid;1-methylimidazole
SMILESCn1ccnc1.O=C(O)CCC(=O)O
InChIInChI=1S/C4H6N2.C4H6O4/c1-6-3-2-5-4-6;5-3(6)1-2-4(7)8/h2-4H,1H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyHKPBDGAKSJJGKQ-UHFFFAOYSA-N
XLogP0.36
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1H-imidazol-1-yl)propanoic acid
CID 2794718
1H-Imidazole-1-butanoic acid
CID 3055390
3-(1H-imidazol-1-yl)butanoic acid
CID 3101198
1-Ethyl-3-methylimidazolium acetate
CID 11658353
3-(2-methyl-1H-imidazol-1-yl)propanoic acid
CID 654387
5-(1H-imidazol-1-yl)pentanoic acid
CID 12803313
Imidazole-1-butyric acid, 2-methyl-
CID 3066546
1-Butyl-3-methylimidazolium Acetate
CID 15953398
(1-Methyl-1H-imidazol-2-yl)acetic acid
CID 23043581
1H-Imidazolium, 1,3-diethyl-, acetate (1:1)
CID 86673486
1,3-Dimethylimidazolium acetate
CID 87103605
2-(1H-imidazol-1-yl)propanoic acid
CID 16788764

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;1-methylimidazole?
The IUPAC name of butanedioic acid;1-methylimidazole (CID 158507088) is butanedioic acid;1-methylimidazole.
What is the SMILES notation for butanedioic acid;1-methylimidazole?
The canonical SMILES for butanedioic acid;1-methylimidazole is Cn1ccnc1.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;1-methylimidazole?
The InChIKey is HKPBDGAKSJJGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2.C4H6O4/c1-6-3-2-5-4-6;5-3(6)1-2-4(7)8/h2-4H,1H3;1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;1-methylimidazole?
butanedioic acid;1-methylimidazole has a molecular weight of 200.19 g/mol, XLogP of 0.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;1-methylimidazole is sourced from PubChem (CID 158507088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).