2-(3-methyl-4-oxopentyl)imidazole-1-carboxylic acid

C10H14N2O3 — CID 67834987

IUPAC2-(3-methyl-4-oxopentyl)imidazole-1-carboxylic acid
SMILESCC(=O)C(C)CCc1nccn1C(=O)O
InChIInChI=1S/C10H14N2O3/c1-7(8(2)13)3-4-9-11-5-6-12(9)10(14)15/h5-7H,3-4H2,1-2H3,(H,14,15)
InChIKeyOHXRDWVOWAWPPN-UHFFFAOYSA-N
MW210.23 g/mol
LogP1.57
Rot. Bonds4

About 2-(3-methyl-4-oxopentyl)imidazole-1-carboxylic acid

2-(3-methyl-4-oxopentyl)imidazole-1-carboxylic acid (PubChem CID 67834987) has the molecular formula C10H14N2O3 and a molecular weight of 210.23 g/mol. Its IUPAC name is 2-(3-methyl-4-oxopentyl)imidazole-1-carboxylic acid.

Molecular Properties

Compound Name2-(3-methyl-4-oxopentyl)imidazole-1-carboxylic acid
PubChem CID67834987
Molecular FormulaC10H14N2O3
Molecular Weight210.23 g/mol
Exact Mass210.10
IUPAC Name2-(3-methyl-4-oxopentyl)imidazole-1-carboxylic acid
SMILESCC(=O)C(C)CCc1nccn1C(=O)O
InChIInChI=1S/C10H14N2O3/c1-7(8(2)13)3-4-9-11-5-6-12(9)10(14)15/h5-7H,3-4H2,1-2H3,(H,14,15)
InChIKeyOHXRDWVOWAWPPN-UHFFFAOYSA-N
XLogP1.57
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 114528615
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2,3-dimethyl-5-(1-methylimidazol-2-yl)pentanoic acid
CID 114532954
2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]imidazole-1-carboxylic acid
CID 175591904
2-[2-(2,2-dimethylpropyl)imidazol-1-yl]propanoic acid
CID 59352048
2-[3-(4-nitrophenyl)propyl]imidazole-1-carboxylic acid
CID 68757797
3-methyl-5-(1-methylpyrazol-4-yl)pentan-2-one
CID 103004218
2-ethyl-N,N-dimethylimidazole-1-carboxamide
CID 110459897
(1-methylimidazol-2-yl)methylcarbamic acid
CID 89157603
1-methyl-2-(3-methylbutyl)imidazole
CID 68983412
2-methoxycarbonyl-4-(1-methylimidazol-2-yl)butanoic acid
CID 114533149
1-(2-ethylimidazol-1-yl)propan-1-one
CID 110459273

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-4-oxopentyl)imidazole-1-carboxylic acid?
The IUPAC name of 2-(3-methyl-4-oxopentyl)imidazole-1-carboxylic acid (CID 67834987) is 2-(3-methyl-4-oxopentyl)imidazole-1-carboxylic acid.
What is the SMILES notation for 2-(3-methyl-4-oxopentyl)imidazole-1-carboxylic acid?
The canonical SMILES for 2-(3-methyl-4-oxopentyl)imidazole-1-carboxylic acid is CC(=O)C(C)CCc1nccn1C(=O)O.
What is the InChIKey of 2-(3-methyl-4-oxopentyl)imidazole-1-carboxylic acid?
The InChIKey is OHXRDWVOWAWPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3/c1-7(8(2)13)3-4-9-11-5-6-12(9)10(14)15/h5-7H,3-4H2,1-2H3,(H,14,15).
What are the key properties of 2-(3-methyl-4-oxopentyl)imidazole-1-carboxylic acid?
2-(3-methyl-4-oxopentyl)imidazole-1-carboxylic acid has a molecular weight of 210.23 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-4-oxopentyl)imidazole-1-carboxylic acid is sourced from PubChem (CID 67834987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).