4-carbamimidoylbenzamide chloride

C8H9ClN3O- — CID 45108879

IUPAC4-carbamimidoylbenzamide chloride
SMILES[Cl-].[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/p-1
InChIKeyIYIAWOSYBLPUNL-UHFFFAOYSA-M
MW198.63 g/mol
LogP-2.93
Rot. Bonds2

About 4-carbamimidoylbenzamide chloride

4-carbamimidoylbenzamide chloride (PubChem CID 45108879) has the molecular formula C8H9ClN3O- and a molecular weight of 198.63 g/mol. Its IUPAC name is 4-carbamimidoylbenzamide chloride.

Molecular Properties

Compound Name4-carbamimidoylbenzamide chloride
PubChem CID45108879
Molecular FormulaC8H9ClN3O-
Molecular Weight198.63 g/mol
Exact Mass198.04
IUPAC Name4-carbamimidoylbenzamide chloride
SMILES[Cl-].[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/p-1
InChIKeyIYIAWOSYBLPUNL-UHFFFAOYSA-M
XLogP-2.93
TPSA92.96 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.63
LogP ≤ 5-2.93
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 chloride?
The IUPAC name of 4-carbamimidoylbenzamide chloride (CID 45108879) is 4-carbamimidoylbenzamide chloride.
What is the SMILES notation for 4-carbamimidoylbenzamide chloride?
The canonical SMILES for 4-carbamimidoylbenzamide chloride is [Cl-].[H]/N=C(\N)c1ccc(C(N)=O)cc1.
What is the InChIKey of 4-carbamimidoylbenzamide chloride?
The InChIKey is IYIAWOSYBLPUNL-UHFFFAOYSA-M. 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/p-1.
What are the key properties of 4-carbamimidoylbenzamide chloride?
4-carbamimidoylbenzamide chloride has a molecular weight of 198.63 g/mol, XLogP of -2.93, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbamimidoylbenzamide chloride is sourced from PubChem (CID 45108879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).