1H-imidazole-5-carboxylic acid;dihydrate

C4H8N2O4 — CID 140542846

IUPAC1H-imidazole-5-carboxylic acid;dihydrate
SMILESO.O.O=C(O)c1cnc[nH]1
InChIInChI=1S/C4H4N2O2.2H2O/c7-4(8)3-1-5-2-6-3;;/h1-2H,(H,5,6)(H,7,8);2*1H2
InChIKeyQFXLJOZBLQUSDT-UHFFFAOYSA-N
MW148.12 g/mol
LogP-1.54
Rot. Bonds1

About 1H-imidazole-5-carboxylic acid;dihydrate

1H-imidazole-5-carboxylic acid;dihydrate (PubChem CID 140542846) has the molecular formula C4H8N2O4 and a molecular weight of 148.12 g/mol. Its IUPAC name is 1H-imidazole-5-carboxylic acid;dihydrate.

Molecular Properties

Compound Name1H-imidazole-5-carboxylic acid;dihydrate
PubChem CID140542846
Molecular FormulaC4H8N2O4
Molecular Weight148.12 g/mol
Exact Mass148.05
IUPAC Name1H-imidazole-5-carboxylic acid;dihydrate
SMILESO.O.O=C(O)c1cnc[nH]1
InChIInChI=1S/C4H4N2O2.2H2O/c7-4(8)3-1-5-2-6-3;;/h1-2H,(H,5,6)(H,7,8);2*1H2
InChIKeyQFXLJOZBLQUSDT-UHFFFAOYSA-N
XLogP-1.54
TPSA128.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.12
LogP ≤ 5-1.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

bis(1H-imidazole-5-carboxylic acid);manganese
CID 134691385
1H-imidazole-5-carboxylic acid;methyl 1H-imidazole-5-carboxylate
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1H-imidazole-5-carboxylic acid;pentan-1-amine
CID 174820099
1-(1H-imidazol-5-yl)-2-methylpropan-1-one
CID 10197729
(4-chlorophenyl)-(1H-imidazol-5-yl)methanone
CID 3851790
methyl 1H-imidazole-5-carboxylate;hydrochloride
CID 45116490
ethane;1-(1H-imidazol-5-yl)propan-1-one
CID 145105684
1H-imidazole-5-carbohydrazide;hydrochloride
CID 141069695
methyl 2-(1H-imidazol-5-yl)-2-oxoacetate
CID 131591777
3-chloro-1-(1H-imidazol-5-yl)propan-1-one
CID 146026723
3-(1H-imidazol-5-yl)-3-oxopropanamide
CID 22924958
ethane;1H-imidazol-5-yl(piperidin-1-yl)methanone
CID 142344786

Frequently Asked Questions

What is the IUPAC name of 1H-imidazole-5-carboxylic acid;dihydrate?
The IUPAC name of 1H-imidazole-5-carboxylic acid;dihydrate (CID 140542846) is 1H-imidazole-5-carboxylic acid;dihydrate.
What is the SMILES notation for 1H-imidazole-5-carboxylic acid;dihydrate?
The canonical SMILES for 1H-imidazole-5-carboxylic acid;dihydrate is O.O.O=C(O)c1cnc[nH]1.
What is the InChIKey of 1H-imidazole-5-carboxylic acid;dihydrate?
The InChIKey is QFXLJOZBLQUSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N2O2.2H2O/c7-4(8)3-1-5-2-6-3;;/h1-2H,(H,5,6)(H,7,8);2*1H2.
What are the key properties of 1H-imidazole-5-carboxylic acid;dihydrate?
1H-imidazole-5-carboxylic acid;dihydrate has a molecular weight of 148.12 g/mol, XLogP of -1.54, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-imidazole-5-carboxylic acid;dihydrate is sourced from PubChem (CID 140542846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).