2-hydroxy-3-(1H-imidazol-5-ylmethyl)-6-methylbenzamide

C12H13N3O2 — CID 3080081

IUPAC2-hydroxy-3-(1H-imidazol-5-ylmethyl)-6-methylbenzamide
SMILESCc1ccc(Cc2cnc[nH]2)c(O)c1C(N)=O
InChIInChI=1S/C12H13N3O2/c1-7-2-3-8(4-9-5-14-6-15-9)11(16)10(7)12(13)17/h2-3,5-6,16H,4H2,1H3,(H2,13,17)(H,14,15)
InChIKeyQPFAPUXOXWCBEV-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.11
Rot. Bonds3

About 2-hydroxy-3-(1H-imidazol-5-ylmethyl)-6-methylbenzamide

2-hydroxy-3-(1H-imidazol-5-ylmethyl)-6-methylbenzamide (PubChem CID 3080081) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 2-hydroxy-3-(1H-imidazol-5-ylmethyl)-6-methylbenzamide.

Molecular Properties

Compound Name2-hydroxy-3-(1H-imidazol-5-ylmethyl)-6-methylbenzamide
PubChem CID3080081
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name2-hydroxy-3-(1H-imidazol-5-ylmethyl)-6-methylbenzamide
SMILESCc1ccc(Cc2cnc[nH]2)c(O)c1C(N)=O
InChIInChI=1S/C12H13N3O2/c1-7-2-3-8(4-9-5-14-6-15-9)11(16)10(7)12(13)17/h2-3,5-6,16H,4H2,1H3,(H2,13,17)(H,14,15)
InChIKeyQPFAPUXOXWCBEV-UHFFFAOYSA-N
XLogP1.11
TPSA92.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-(1H-imidazol-5-ylmethyl)-6-methylbenzamide?
The IUPAC name of 2-hydroxy-3-(1H-imidazol-5-ylmethyl)-6-methylbenzamide (CID 3080081) is 2-hydroxy-3-(1H-imidazol-5-ylmethyl)-6-methylbenzamide.
What is the SMILES notation for 2-hydroxy-3-(1H-imidazol-5-ylmethyl)-6-methylbenzamide?
The canonical SMILES for 2-hydroxy-3-(1H-imidazol-5-ylmethyl)-6-methylbenzamide is Cc1ccc(Cc2cnc[nH]2)c(O)c1C(N)=O.
What is the InChIKey of 2-hydroxy-3-(1H-imidazol-5-ylmethyl)-6-methylbenzamide?
The InChIKey is QPFAPUXOXWCBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-7-2-3-8(4-9-5-14-6-15-9)11(16)10(7)12(13)17/h2-3,5-6,16H,4H2,1H3,(H2,13,17)(H,14,15).
What are the key properties of 2-hydroxy-3-(1H-imidazol-5-ylmethyl)-6-methylbenzamide?
2-hydroxy-3-(1H-imidazol-5-ylmethyl)-6-methylbenzamide has a molecular weight of 231.25 g/mol, XLogP of 1.11, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-(1H-imidazol-5-ylmethyl)-6-methylbenzamide is sourced from PubChem (CID 3080081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).