1-[(1-ethylimidazol-2-yl)methyl]imidazole-4-carboxylic acid

C10H12N4O2 — CID 106717050

IUPAC1-[(1-ethylimidazol-2-yl)methyl]imidazole-4-carboxylic acid
SMILESCCn1ccnc1Cn1cnc(C(=O)O)c1
InChIInChI=1S/C10H12N4O2/c1-2-14-4-3-11-9(14)6-13-5-8(10(15)16)12-7-13/h3-5,7H,2,6H2,1H3,(H,15,16)
InChIKeyYUUVFCCMTTVUTR-UHFFFAOYSA-N
MW220.23 g/mol
LogP0.85
Rot. Bonds4

About 1-[(1-ethylimidazol-2-yl)methyl]imidazole-4-carboxylic acid

1-[(1-ethylimidazol-2-yl)methyl]imidazole-4-carboxylic acid (PubChem CID 106717050) has the molecular formula C10H12N4O2 and a molecular weight of 220.23 g/mol. Its IUPAC name is 1-[(1-ethylimidazol-2-yl)methyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(1-ethylimidazol-2-yl)methyl]imidazole-4-carboxylic acid
PubChem CID106717050
Molecular FormulaC10H12N4O2
Molecular Weight220.23 g/mol
Exact Mass220.10
IUPAC Name1-[(1-ethylimidazol-2-yl)methyl]imidazole-4-carboxylic acid
SMILESCCn1ccnc1Cn1cnc(C(=O)O)c1
InChIInChI=1S/C10H12N4O2/c1-2-14-4-3-11-9(14)6-13-5-8(10(15)16)12-7-13/h3-5,7H,2,6H2,1H3,(H,15,16)
InChIKeyYUUVFCCMTTVUTR-UHFFFAOYSA-N
XLogP0.85
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylimidazol-2-yl)methyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[(1-ethylimidazol-2-yl)methyl]imidazole-4-carboxylic acid (CID 106717050) is 1-[(1-ethylimidazol-2-yl)methyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[(1-ethylimidazol-2-yl)methyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[(1-ethylimidazol-2-yl)methyl]imidazole-4-carboxylic acid is CCn1ccnc1Cn1cnc(C(=O)O)c1.
What is the InChIKey of 1-[(1-ethylimidazol-2-yl)methyl]imidazole-4-carboxylic acid?
The InChIKey is YUUVFCCMTTVUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O2/c1-2-14-4-3-11-9(14)6-13-5-8(10(15)16)12-7-13/h3-5,7H,2,6H2,1H3,(H,15,16).
What are the key properties of 1-[(1-ethylimidazol-2-yl)methyl]imidazole-4-carboxylic acid?
1-[(1-ethylimidazol-2-yl)methyl]imidazole-4-carboxylic acid has a molecular weight of 220.23 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylimidazol-2-yl)methyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 106717050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).