1H-imidazole;3-methylimidazole-4-carboxylic acid

C8H10N4O2 — CID 70416851

IUPAC1H-imidazole;3-methylimidazole-4-carboxylic acid
SMILESCn1cncc1C(=O)O.c1c[nH]cn1
InChIInChI=1S/C5H6N2O2.C3H4N2/c1-7-3-6-2-4(7)5(8)9;1-2-5-3-4-1/h2-3H,1H3,(H,8,9);1-3H,(H,4,5)
InChIKeyFBPNIIQKHRRGKC-UHFFFAOYSA-N
MW194.19 g/mol
LogP0.53
Rot. Bonds1

About 1H-imidazole;3-methylimidazole-4-carboxylic acid

1H-imidazole;3-methylimidazole-4-carboxylic acid (PubChem CID 70416851) has the molecular formula C8H10N4O2 and a molecular weight of 194.19 g/mol. Its IUPAC name is 1H-imidazole;3-methylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name1H-imidazole;3-methylimidazole-4-carboxylic acid
PubChem CID70416851
Molecular FormulaC8H10N4O2
Molecular Weight194.19 g/mol
Exact Mass194.08
IUPAC Name1H-imidazole;3-methylimidazole-4-carboxylic acid
SMILESCn1cncc1C(=O)O.c1c[nH]cn1
InChIInChI=1S/C5H6N2O2.C3H4N2/c1-7-3-6-2-4(7)5(8)9;1-2-5-3-4-1/h2-3H,1H3,(H,8,9);1-3H,(H,4,5)
InChIKeyFBPNIIQKHRRGKC-UHFFFAOYSA-N
XLogP0.53
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1H-imidazole;3-methylimidazole-4-carboxylic acid?
The IUPAC name of 1H-imidazole;3-methylimidazole-4-carboxylic acid (CID 70416851) is 1H-imidazole;3-methylimidazole-4-carboxylic acid.
What is the SMILES notation for 1H-imidazole;3-methylimidazole-4-carboxylic acid?
The canonical SMILES for 1H-imidazole;3-methylimidazole-4-carboxylic acid is Cn1cncc1C(=O)O.c1c[nH]cn1.
What is the InChIKey of 1H-imidazole;3-methylimidazole-4-carboxylic acid?
The InChIKey is FBPNIIQKHRRGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O2.C3H4N2/c1-7-3-6-2-4(7)5(8)9;1-2-5-3-4-1/h2-3H,1H3,(H,8,9);1-3H,(H,4,5).
What are the key properties of 1H-imidazole;3-methylimidazole-4-carboxylic acid?
1H-imidazole;3-methylimidazole-4-carboxylic acid has a molecular weight of 194.19 g/mol, XLogP of 0.53, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-imidazole;3-methylimidazole-4-carboxylic acid is sourced from PubChem (CID 70416851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).