1-methyl-2-(propan-2-ylamino)imidazole-4-carboxylic acid

C8H13N3O2 — CID 19698823

IUPAC1-methyl-2-(propan-2-ylamino)imidazole-4-carboxylic acid
SMILESCC(C)Nc1nc(C(=O)O)cn1C
InChIInChI=1S/C8H13N3O2/c1-5(2)9-8-10-6(7(12)13)4-11(8)3/h4-5H,1-3H3,(H,9,10)(H,12,13)
InChIKeyBJZMVBJHHOSZBB-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.94
Rot. Bonds3

About 1-methyl-2-(propan-2-ylamino)imidazole-4-carboxylic acid

1-methyl-2-(propan-2-ylamino)imidazole-4-carboxylic acid (PubChem CID 19698823) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is 1-methyl-2-(propan-2-ylamino)imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-2-(propan-2-ylamino)imidazole-4-carboxylic acid
PubChem CID19698823
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Name1-methyl-2-(propan-2-ylamino)imidazole-4-carboxylic acid
SMILESCC(C)Nc1nc(C(=O)O)cn1C
InChIInChI=1S/C8H13N3O2/c1-5(2)9-8-10-6(7(12)13)4-11(8)3/h4-5H,1-3H3,(H,9,10)(H,12,13)
InChIKeyBJZMVBJHHOSZBB-UHFFFAOYSA-N
XLogP0.94
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(propan-2-ylamino)imidazole-4-carboxylic acid?
The IUPAC name of 1-methyl-2-(propan-2-ylamino)imidazole-4-carboxylic acid (CID 19698823) is 1-methyl-2-(propan-2-ylamino)imidazole-4-carboxylic acid.
What is the SMILES notation for 1-methyl-2-(propan-2-ylamino)imidazole-4-carboxylic acid?
The canonical SMILES for 1-methyl-2-(propan-2-ylamino)imidazole-4-carboxylic acid is CC(C)Nc1nc(C(=O)O)cn1C.
What is the InChIKey of 1-methyl-2-(propan-2-ylamino)imidazole-4-carboxylic acid?
The InChIKey is BJZMVBJHHOSZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-5(2)9-8-10-6(7(12)13)4-11(8)3/h4-5H,1-3H3,(H,9,10)(H,12,13).
What are the key properties of 1-methyl-2-(propan-2-ylamino)imidazole-4-carboxylic acid?
1-methyl-2-(propan-2-ylamino)imidazole-4-carboxylic acid has a molecular weight of 183.21 g/mol, XLogP of 0.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(propan-2-ylamino)imidazole-4-carboxylic acid is sourced from PubChem (CID 19698823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).