3-(1H-imidazol-5-yl)-N'-methylbenzenecarboximidamide;hydrochloride

C11H13ClN4 — CID 45261804

IUPAC3-(1H-imidazol-5-yl)-N'-methylbenzenecarboximidamide;hydrochloride
SMILESC/N=C(\N)c1cccc(-c2cnc[nH]2)c1.Cl
InChIInChI=1S/C11H12N4.ClH/c1-13-11(12)9-4-2-3-8(5-9)10-6-14-7-15-10;/h2-7H,1H3,(H2,12,13)(H,14,15);1H
InChIKeyQZIIREUMOPPBFE-UHFFFAOYSA-N
MW236.71 g/mol
LogP1.83
Rot. Bonds2

About 3-(1H-imidazol-5-yl)-N'-methylbenzenecarboximidamide;hydrochloride

3-(1H-imidazol-5-yl)-N'-methylbenzenecarboximidamide;hydrochloride (PubChem CID 45261804) has the molecular formula C11H13ClN4 and a molecular weight of 236.71 g/mol. Its IUPAC name is 3-(1H-imidazol-5-yl)-N'-methylbenzenecarboximidamide;hydrochloride.

Molecular Properties

Compound Name3-(1H-imidazol-5-yl)-N'-methylbenzenecarboximidamide;hydrochloride
PubChem CID45261804
Molecular FormulaC11H13ClN4
Molecular Weight236.71 g/mol
Exact Mass236.08
IUPAC Name3-(1H-imidazol-5-yl)-N'-methylbenzenecarboximidamide;hydrochloride
SMILESC/N=C(\N)c1cccc(-c2cnc[nH]2)c1.Cl
InChIInChI=1S/C11H12N4.ClH/c1-13-11(12)9-4-2-3-8(5-9)10-6-14-7-15-10;/h2-7H,1H3,(H2,12,13)(H,14,15);1H
InChIKeyQZIIREUMOPPBFE-UHFFFAOYSA-N
XLogP1.83
TPSA67.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.71
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 3-(1H-imidazol-5-yl)-N'-methylbenzenecarboximidamide;hydrochloride?
The IUPAC name of 3-(1H-imidazol-5-yl)-N'-methylbenzenecarboximidamide;hydrochloride (CID 45261804) is 3-(1H-imidazol-5-yl)-N'-methylbenzenecarboximidamide;hydrochloride.
What is the SMILES notation for 3-(1H-imidazol-5-yl)-N'-methylbenzenecarboximidamide;hydrochloride?
The canonical SMILES for 3-(1H-imidazol-5-yl)-N'-methylbenzenecarboximidamide;hydrochloride is C/N=C(\N)c1cccc(-c2cnc[nH]2)c1.Cl.
What is the InChIKey of 3-(1H-imidazol-5-yl)-N'-methylbenzenecarboximidamide;hydrochloride?
The InChIKey is QZIIREUMOPPBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4.ClH/c1-13-11(12)9-4-2-3-8(5-9)10-6-14-7-15-10;/h2-7H,1H3,(H2,12,13)(H,14,15);1H.
What are the key properties of 3-(1H-imidazol-5-yl)-N'-methylbenzenecarboximidamide;hydrochloride?
3-(1H-imidazol-5-yl)-N'-methylbenzenecarboximidamide;hydrochloride has a molecular weight of 236.71 g/mol, XLogP of 1.83, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-5-yl)-N'-methylbenzenecarboximidamide;hydrochloride is sourced from PubChem (CID 45261804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).