3-[(pyridin-3-ylamino)methyl]imidazole-4-carboxylic acid

C10H10N4O2 — CID 171977746

IUPAC3-[(pyridin-3-ylamino)methyl]imidazole-4-carboxylic acid
SMILESO=C(O)c1cncn1CNc1cccnc1
InChIInChI=1S/C10H10N4O2/c15-10(16)9-5-12-6-14(9)7-13-8-2-1-3-11-4-8/h1-6,13H,7H2,(H,15,16)
InChIKeyDEJQJSNSAWUJPO-UHFFFAOYSA-N
MW218.22 g/mol
LogP1.05
Rot. Bonds4

About 3-[(pyridin-3-ylamino)methyl]imidazole-4-carboxylic acid

3-[(pyridin-3-ylamino)methyl]imidazole-4-carboxylic acid (PubChem CID 171977746) has the molecular formula C10H10N4O2 and a molecular weight of 218.22 g/mol. Its IUPAC name is 3-[(pyridin-3-ylamino)methyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(pyridin-3-ylamino)methyl]imidazole-4-carboxylic acid
PubChem CID171977746
Molecular FormulaC10H10N4O2
Molecular Weight218.22 g/mol
Exact Mass218.08
IUPAC Name3-[(pyridin-3-ylamino)methyl]imidazole-4-carboxylic acid
SMILESO=C(O)c1cncn1CNc1cccnc1
InChIInChI=1S/C10H10N4O2/c15-10(16)9-5-12-6-14(9)7-13-8-2-1-3-11-4-8/h1-6,13H,7H2,(H,15,16)
InChIKeyDEJQJSNSAWUJPO-UHFFFAOYSA-N
XLogP1.05
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.22
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(pyridin-3-ylamino)methyl]imidazole-4-carboxylic acid?
The IUPAC name of 3-[(pyridin-3-ylamino)methyl]imidazole-4-carboxylic acid (CID 171977746) is 3-[(pyridin-3-ylamino)methyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 3-[(pyridin-3-ylamino)methyl]imidazole-4-carboxylic acid?
The canonical SMILES for 3-[(pyridin-3-ylamino)methyl]imidazole-4-carboxylic acid is O=C(O)c1cncn1CNc1cccnc1.
What is the InChIKey of 3-[(pyridin-3-ylamino)methyl]imidazole-4-carboxylic acid?
The InChIKey is DEJQJSNSAWUJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O2/c15-10(16)9-5-12-6-14(9)7-13-8-2-1-3-11-4-8/h1-6,13H,7H2,(H,15,16).
What are the key properties of 3-[(pyridin-3-ylamino)methyl]imidazole-4-carboxylic acid?
3-[(pyridin-3-ylamino)methyl]imidazole-4-carboxylic acid has a molecular weight of 218.22 g/mol, XLogP of 1.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(pyridin-3-ylamino)methyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 171977746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).