5-methyl-1H-imidazole-2-carboxylic acid;hydrate

C5H8N2O3 — CID 75531254

IUPAC5-methyl-1H-imidazole-2-carboxylic acid;hydrate
SMILESCc1cnc(C(=O)O)[nH]1.O
InChIInChI=1S/C5H6N2O2.H2O/c1-3-2-6-4(7-3)5(8)9;/h2H,1H3,(H,6,7)(H,8,9);1H2
InChIKeyOYSGXVXHGQETFC-UHFFFAOYSA-N
MW144.13 g/mol
LogP-0.41
Rot. Bonds1

About 5-methyl-1H-imidazole-2-carboxylic acid;hydrate

5-methyl-1H-imidazole-2-carboxylic acid;hydrate (PubChem CID 75531254) has the molecular formula C5H8N2O3 and a molecular weight of 144.13 g/mol. Its IUPAC name is 5-methyl-1H-imidazole-2-carboxylic acid;hydrate.

Molecular Properties

Compound Name5-methyl-1H-imidazole-2-carboxylic acid;hydrate
PubChem CID75531254
Molecular FormulaC5H8N2O3
Molecular Weight144.13 g/mol
Exact Mass144.05
IUPAC Name5-methyl-1H-imidazole-2-carboxylic acid;hydrate
SMILESCc1cnc(C(=O)O)[nH]1.O
InChIInChI=1S/C5H6N2O2.H2O/c1-3-2-6-4(7-3)5(8)9;/h2H,1H3,(H,6,7)(H,8,9);1H2
InChIKeyOYSGXVXHGQETFC-UHFFFAOYSA-N
XLogP-0.41
TPSA97.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.13
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-1H-imidazole-4-carboxylic acid
CID 73824
1-But-3-enyl-5-methyl-imidazole-2-carboxylic acid
CID 162421327
(2-Methyl-1H-imidazol-4-yl)methanol
CID 11480420
2-Amino-1H-imidazole-5-carboxylic acid
CID 541782
1-But-3-enyl-4-methyl-imidazole-2-carboxylic acid
CID 162421326
4-Methyl-1H-imidazole-2-carboxaldehyde
CID 19428628
ethyl 4-(trifluoromethyl)-1H-imidazole-2-carboxylate
CID 67232218
1-(4-Methyl-1H-imidazol-2-yl)ethanone
CID 565883
2-Isopropyl-1H-imidazole-4-carboxylic acid
CID 3011557
2-tert-butyl-1H-imidazole-4-carboxylic acid
CID 3011559
2-Ethyl-1H-imidazole-4-carboxylic acid
CID 578816
2-(5-methyl-1H-imidazol-1-yl)acetic acid
CID 45156967

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1H-imidazole-2-carboxylic acid;hydrate?
The IUPAC name of 5-methyl-1H-imidazole-2-carboxylic acid;hydrate (CID 75531254) is 5-methyl-1H-imidazole-2-carboxylic acid;hydrate.
What is the SMILES notation for 5-methyl-1H-imidazole-2-carboxylic acid;hydrate?
The canonical SMILES for 5-methyl-1H-imidazole-2-carboxylic acid;hydrate is Cc1cnc(C(=O)O)[nH]1.O.
What is the InChIKey of 5-methyl-1H-imidazole-2-carboxylic acid;hydrate?
The InChIKey is OYSGXVXHGQETFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O2.H2O/c1-3-2-6-4(7-3)5(8)9;/h2H,1H3,(H,6,7)(H,8,9);1H2.
What are the key properties of 5-methyl-1H-imidazole-2-carboxylic acid;hydrate?
5-methyl-1H-imidazole-2-carboxylic acid;hydrate has a molecular weight of 144.13 g/mol, XLogP of -0.41, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1H-imidazole-2-carboxylic acid;hydrate is sourced from PubChem (CID 75531254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).