3-carbamimidoylbenzamide

C8H9N3O — CID 18327622

IUPAC3-carbamimidoylbenzamide
SMILES[H]/N=C(\N)c1cccc(C(N)=O)c1
InChIInChI=1S/C8H9N3O/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H3,9,10)(H2,11,12)
InChIKeyNVGVCXVDUGJSDE-UHFFFAOYSA-N
MW163.18 g/mol
LogP0.07
Rot. Bonds2

About 3-carbamimidoylbenzamide

3-carbamimidoylbenzamide (PubChem CID 18327622) has the molecular formula C8H9N3O and a molecular weight of 163.18 g/mol. Its IUPAC name is 3-carbamimidoylbenzamide.

Molecular Properties

Compound Name3-carbamimidoylbenzamide
PubChem CID18327622
Molecular FormulaC8H9N3O
Molecular Weight163.18 g/mol
Exact Mass163.07
IUPAC Name3-carbamimidoylbenzamide
SMILES[H]/N=C(\N)c1cccc(C(N)=O)c1
InChIInChI=1S/C8H9N3O/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H3,9,10)(H2,11,12)
InChIKeyNVGVCXVDUGJSDE-UHFFFAOYSA-N
XLogP0.07
TPSA92.96 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 50.07
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 3-carbamimidoylbenzamide?
The IUPAC name of 3-carbamimidoylbenzamide (CID 18327622) is 3-carbamimidoylbenzamide.
What is the SMILES notation for 3-carbamimidoylbenzamide?
The canonical SMILES for 3-carbamimidoylbenzamide is [H]/N=C(\N)c1cccc(C(N)=O)c1.
What is the InChIKey of 3-carbamimidoylbenzamide?
The InChIKey is NVGVCXVDUGJSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H3,9,10)(H2,11,12).
What are the key properties of 3-carbamimidoylbenzamide?
3-carbamimidoylbenzamide has a molecular weight of 163.18 g/mol, XLogP of 0.07, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbamimidoylbenzamide is sourced from PubChem (CID 18327622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).