4-carbamimidoylbenzamide;hydrochloride

C8H10ClN3O — CID 2724293

IUPAC4-carbamimidoylbenzamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(C(N)=O)cc1
InChIInChI=1S/C8H9N3O.ClH/c9-7(10)5-1-3-6(4-2-5)8(11)12;/h1-4H,(H3,9,10)(H2,11,12);1H
InChIKeyIYIAWOSYBLPUNL-UHFFFAOYSA-N
MW199.64 g/mol
LogP0.49
Rot. Bonds2

About 4-carbamimidoylbenzamide;hydrochloride

4-carbamimidoylbenzamide;hydrochloride (PubChem CID 2724293) has the molecular formula C8H10ClN3O and a molecular weight of 199.64 g/mol. Its IUPAC name is 4-carbamimidoylbenzamide;hydrochloride.

Molecular Properties

Compound Name4-carbamimidoylbenzamide;hydrochloride
PubChem CID2724293
Molecular FormulaC8H10ClN3O
Molecular Weight199.64 g/mol
Exact Mass199.05
IUPAC Name4-carbamimidoylbenzamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(C(N)=O)cc1
InChIInChI=1S/C8H9N3O.ClH/c9-7(10)5-1-3-6(4-2-5)8(11)12;/h1-4H,(H3,9,10)(H2,11,12);1H
InChIKeyIYIAWOSYBLPUNL-UHFFFAOYSA-N
XLogP0.49
TPSA92.96 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.64
LogP ≤ 50.49
H-Bond Donors ≤ 53
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 4-carbamimidoylbenzamide;hydrochloride?
The IUPAC name of 4-carbamimidoylbenzamide;hydrochloride (CID 2724293) is 4-carbamimidoylbenzamide;hydrochloride.
What is the SMILES notation for 4-carbamimidoylbenzamide;hydrochloride?
The canonical SMILES for 4-carbamimidoylbenzamide;hydrochloride is Cl.[H]/N=C(\N)c1ccc(C(N)=O)cc1.
What is the InChIKey of 4-carbamimidoylbenzamide;hydrochloride?
The InChIKey is IYIAWOSYBLPUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O.ClH/c9-7(10)5-1-3-6(4-2-5)8(11)12;/h1-4H,(H3,9,10)(H2,11,12);1H.
What are the key properties of 4-carbamimidoylbenzamide;hydrochloride?
4-carbamimidoylbenzamide;hydrochloride has a molecular weight of 199.64 g/mol, XLogP of 0.49, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbamimidoylbenzamide;hydrochloride is sourced from PubChem (CID 2724293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).