sodium 1-methylimidazole-4-carboxylate

C5H5N2NaO2 — CID 153341687

IUPACsodium 1-methylimidazole-4-carboxylate
SMILESCn1cnc(C(=O)[O-])c1.[Na+]
InChIInChI=1S/C5H6N2O2.Na/c1-7-2-4(5(8)9)6-3-7;/h2-3H,1H3,(H,8,9);/q;+1/p-1
InChIKeyWBZLFFGONRFABC-UHFFFAOYSA-M
MW148.10 g/mol
LogP-4.21
Rot. Bonds1

About sodium 1-methylimidazole-4-carboxylate

sodium 1-methylimidazole-4-carboxylate (PubChem CID 153341687) has the molecular formula C5H5N2NaO2 and a molecular weight of 148.10 g/mol. Its IUPAC name is sodium 1-methylimidazole-4-carboxylate.

Molecular Properties

Compound Namesodium 1-methylimidazole-4-carboxylate
PubChem CID153341687
Molecular FormulaC5H5N2NaO2
Molecular Weight148.10 g/mol
Exact Mass148.02
IUPAC Namesodium 1-methylimidazole-4-carboxylate
SMILESCn1cnc(C(=O)[O-])c1.[Na+]
InChIInChI=1S/C5H6N2O2.Na/c1-7-2-4(5(8)9)6-3-7;/h2-3H,1H3,(H,8,9);/q;+1/p-1
InChIKeyWBZLFFGONRFABC-UHFFFAOYSA-M
XLogP-4.21
TPSA57.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.10
LogP ≤ 5-4.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Imidazole-4-carboxylic acid
CID 14080
Methyl 1H-imidazole-5-carboxylate
CID 565661
1-methyl-1H-imidazole-5-carbaldehyde
CID 573592
2-methyl-1H-imidazole-4-carboxylic acid
CID 73824
1-methyl-1H-imidazole-4-carboxylic acid
CID 541509
Methyl 1-methyl-1H-imidazole-5-carboxylate
CID 2736896
1-methyl-1H-imidazole-5-carboxylic acid
CID 2773507
1,3-Dimethylimidazolium-4-carboxylate
CID 479951
2-Amino-1H-imidazole-5-carboxylic acid
CID 541782
1-Methyl-1H-imidazole-4-carbaldehyde
CID 573419
Methyl 1-methyl-1H-imidazole-4-carboxylate
CID 2773510
2-Amino-3-methyl-3H-imidazole-4-carboxylic acid ethyl ester
CID 21503744

Frequently Asked Questions

What is the IUPAC name of sodium 1-methylimidazole-4-carboxylate?
The IUPAC name of sodium 1-methylimidazole-4-carboxylate (CID 153341687) is sodium 1-methylimidazole-4-carboxylate.
What is the SMILES notation for sodium 1-methylimidazole-4-carboxylate?
The canonical SMILES for sodium 1-methylimidazole-4-carboxylate is Cn1cnc(C(=O)[O-])c1.[Na+].
What is the InChIKey of sodium 1-methylimidazole-4-carboxylate?
The InChIKey is WBZLFFGONRFABC-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H6N2O2.Na/c1-7-2-4(5(8)9)6-3-7;/h2-3H,1H3,(H,8,9);/q;+1/p-1.
What are the key properties of sodium 1-methylimidazole-4-carboxylate?
sodium 1-methylimidazole-4-carboxylate has a molecular weight of 148.10 g/mol, XLogP of -4.21, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-methylimidazole-4-carboxylate is sourced from PubChem (CID 153341687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).