(N-carbamimidoylanilino) acetate

C9H11N3O2 — CID 141487567

IUPAC(N-carbamimidoylanilino) acetate
SMILES[H]/N=C(\N)N(OC(C)=O)c1ccccc1
InChIInChI=1S/C9H11N3O2/c1-7(13)14-12(9(10)11)8-5-3-2-4-6-8/h2-6H,1H3,(H3,10,11)
InChIKeyZTYBSKJJKLKCRU-UHFFFAOYSA-N
MW193.21 g/mol
LogP0.86
Rot. Bonds1

About (N-carbamimidoylanilino) acetate

(N-carbamimidoylanilino) acetate (PubChem CID 141487567) has the molecular formula C9H11N3O2 and a molecular weight of 193.21 g/mol. Its IUPAC name is (N-carbamimidoylanilino) acetate.

Molecular Properties

Compound Name(N-carbamimidoylanilino) acetate
PubChem CID141487567
Molecular FormulaC9H11N3O2
Molecular Weight193.21 g/mol
Exact Mass193.09
IUPAC Name(N-carbamimidoylanilino) acetate
SMILES[H]/N=C(\N)N(OC(C)=O)c1ccccc1
InChIInChI=1S/C9H11N3O2/c1-7(13)14-12(9(10)11)8-5-3-2-4-6-8/h2-6H,1H3,(H3,10,11)
InChIKeyZTYBSKJJKLKCRU-UHFFFAOYSA-N
XLogP0.86
TPSA79.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.21
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (N-carbamimidoylanilino) acetate?
The IUPAC name of (N-carbamimidoylanilino) acetate (CID 141487567) is (N-carbamimidoylanilino) acetate.
What is the SMILES notation for (N-carbamimidoylanilino) acetate?
The canonical SMILES for (N-carbamimidoylanilino) acetate is [H]/N=C(\N)N(OC(C)=O)c1ccccc1.
What is the InChIKey of (N-carbamimidoylanilino) acetate?
The InChIKey is ZTYBSKJJKLKCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O2/c1-7(13)14-12(9(10)11)8-5-3-2-4-6-8/h2-6H,1H3,(H3,10,11).
What are the key properties of (N-carbamimidoylanilino) acetate?
(N-carbamimidoylanilino) acetate has a molecular weight of 193.21 g/mol, XLogP of 0.86, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (N-carbamimidoylanilino) acetate is sourced from PubChem (CID 141487567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).