3-cyanobenzenecarboximidamide;propan-2-ol;hydrochloride

C11H16ClN3O — CID 174976207

IUPAC3-cyanobenzenecarboximidamide;propan-2-ol;hydrochloride
SMILESCC(C)O.Cl.[H]/N=C(\N)c1cccc(C#N)c1
InChIInChI=1S/C8H7N3.C3H8O.ClH/c9-5-6-2-1-3-7(4-6)8(10)11;1-3(2)4;/h1-4H,(H3,10,11);3-4H,1-2H3;1H
InChIKeyGUXFFIXTEQAIDF-UHFFFAOYSA-N
MW241.72 g/mol
LogP1.65
Rot. Bonds1

About 3-cyanobenzenecarboximidamide;propan-2-ol;hydrochloride

3-cyanobenzenecarboximidamide;propan-2-ol;hydrochloride (PubChem CID 174976207) has the molecular formula C11H16ClN3O and a molecular weight of 241.72 g/mol. Its IUPAC name is 3-cyanobenzenecarboximidamide;propan-2-ol;hydrochloride.

Molecular Properties

Compound Name3-cyanobenzenecarboximidamide;propan-2-ol;hydrochloride
PubChem CID174976207
Molecular FormulaC11H16ClN3O
Molecular Weight241.72 g/mol
Exact Mass241.10
IUPAC Name3-cyanobenzenecarboximidamide;propan-2-ol;hydrochloride
SMILESCC(C)O.Cl.[H]/N=C(\N)c1cccc(C#N)c1
InChIInChI=1S/C8H7N3.C3H8O.ClH/c9-5-6-2-1-3-7(4-6)8(10)11;1-3(2)4;/h1-4H,(H3,10,11);3-4H,1-2H3;1H
InChIKeyGUXFFIXTEQAIDF-UHFFFAOYSA-N
XLogP1.65
TPSA93.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 51.65
H-Bond Donors ≤ 53
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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Related Compounds

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3-[(Z)-1-amino-2-cyanoethenyl]benzonitrile
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3-(3-methoxybenzenecarboximidoyl)benzonitrile
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3-(4-chlorobut-1-ynyl)benzenecarboximidamide
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3-cyano-N'-methanimidoylbenzenecarboximidamide
CID 123454205
3-butan-2-ylbenzenecarboximidamide
CID 129164232
3-butan-2-yloxybenzenecarboximidamide
CID 42656931
3-[(1S,2R)-1-amino-2-hydroxypropyl]benzonitrile;hydrochloride
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3-cyano-N-(2,4-dimethylpentan-3-yl)benzamide
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3-sulfanylbenzenecarboximidamide
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Frequently Asked Questions

What is the IUPAC name of 3-cyanobenzenecarboximidamide;propan-2-ol;hydrochloride?
The IUPAC name of 3-cyanobenzenecarboximidamide;propan-2-ol;hydrochloride (CID 174976207) is 3-cyanobenzenecarboximidamide;propan-2-ol;hydrochloride.
What is the SMILES notation for 3-cyanobenzenecarboximidamide;propan-2-ol;hydrochloride?
The canonical SMILES for 3-cyanobenzenecarboximidamide;propan-2-ol;hydrochloride is CC(C)O.Cl.[H]/N=C(\N)c1cccc(C#N)c1.
What is the InChIKey of 3-cyanobenzenecarboximidamide;propan-2-ol;hydrochloride?
The InChIKey is GUXFFIXTEQAIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3.C3H8O.ClH/c9-5-6-2-1-3-7(4-6)8(10)11;1-3(2)4;/h1-4H,(H3,10,11);3-4H,1-2H3;1H.
What are the key properties of 3-cyanobenzenecarboximidamide;propan-2-ol;hydrochloride?
3-cyanobenzenecarboximidamide;propan-2-ol;hydrochloride has a molecular weight of 241.72 g/mol, XLogP of 1.65, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyanobenzenecarboximidamide;propan-2-ol;hydrochloride is sourced from PubChem (CID 174976207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).