2-hydroxy-3-(1H-imidazol-5-ylmethyl)benzenecarboximidamide

C11H12N4O — CID 3074845

IUPAC2-hydroxy-3-(1H-imidazol-5-ylmethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(Cc2cnc[nH]2)c1O
InChIInChI=1S/C11H12N4O/c12-11(13)9-3-1-2-7(10(9)16)4-8-5-14-6-15-8/h1-3,5-6,16H,4H2,(H3,12,13)(H,14,15)
InChIKeyALUGCBJTYNHNOL-UHFFFAOYSA-N
MW216.24 g/mol
LogP0.99
Rot. Bonds3

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

2-hydroxy-3-(1H-imidazol-5-ylmethyl)benzenecarboximidamide (PubChem CID 3074845) has the molecular formula C11H12N4O and a molecular weight of 216.24 g/mol. Its IUPAC name is 2-hydroxy-3-(1H-imidazol-5-ylmethyl)benzenecarboximidamide.

Molecular Properties

Compound Name2-hydroxy-3-(1H-imidazol-5-ylmethyl)benzenecarboximidamide
PubChem CID3074845
Molecular FormulaC11H12N4O
Molecular Weight216.24 g/mol
Exact Mass216.10
IUPAC Name2-hydroxy-3-(1H-imidazol-5-ylmethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(Cc2cnc[nH]2)c1O
InChIInChI=1S/C11H12N4O/c12-11(13)9-3-1-2-7(10(9)16)4-8-5-14-6-15-8/h1-3,5-6,16H,4H2,(H3,12,13)(H,14,15)
InChIKeyALUGCBJTYNHNOL-UHFFFAOYSA-N
XLogP0.99
TPSA98.78 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 50.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-(1H-imidazol-5-ylmethyl)benzenecarboximidamide?
The IUPAC name of 2-hydroxy-3-(1H-imidazol-5-ylmethyl)benzenecarboximidamide (CID 3074845) is 2-hydroxy-3-(1H-imidazol-5-ylmethyl)benzenecarboximidamide.
What is the SMILES notation for 2-hydroxy-3-(1H-imidazol-5-ylmethyl)benzenecarboximidamide?
The canonical SMILES for 2-hydroxy-3-(1H-imidazol-5-ylmethyl)benzenecarboximidamide is [H]/N=C(\N)c1cccc(Cc2cnc[nH]2)c1O.
What is the InChIKey of 2-hydroxy-3-(1H-imidazol-5-ylmethyl)benzenecarboximidamide?
The InChIKey is ALUGCBJTYNHNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O/c12-11(13)9-3-1-2-7(10(9)16)4-8-5-14-6-15-8/h1-3,5-6,16H,4H2,(H3,12,13)(H,14,15).
What are the key properties of 2-hydroxy-3-(1H-imidazol-5-ylmethyl)benzenecarboximidamide?
2-hydroxy-3-(1H-imidazol-5-ylmethyl)benzenecarboximidamide has a molecular weight of 216.24 g/mol, XLogP of 0.99, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-(1H-imidazol-5-ylmethyl)benzenecarboximidamide is sourced from PubChem (CID 3074845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).