azanium 3-carbamimidoylbenzoate

C8H11N3O2 — CID 69273733

IUPACazanium 3-carbamimidoylbenzoate
SMILES[H]/N=C(\N)c1cccc(C(=O)[O-])c1.[NH4+]
InChIInChI=1S/C8H8N2O2.H3N/c9-7(10)5-2-1-3-6(4-5)8(11)12;/h1-4H,(H3,9,10)(H,11,12);1H3
InChIKeyHHOSPLGPJMKRGF-UHFFFAOYSA-N
MW181.19 g/mol
LogP-0.29
Rot. Bonds2

About azanium 3-carbamimidoylbenzoate

azanium 3-carbamimidoylbenzoate (PubChem CID 69273733) has the molecular formula C8H11N3O2 and a molecular weight of 181.19 g/mol. Its IUPAC name is azanium 3-carbamimidoylbenzoate.

Molecular Properties

Compound Nameazanium 3-carbamimidoylbenzoate
PubChem CID69273733
Molecular FormulaC8H11N3O2
Molecular Weight181.19 g/mol
Exact Mass181.09
IUPAC Nameazanium 3-carbamimidoylbenzoate
SMILES[H]/N=C(\N)c1cccc(C(=O)[O-])c1.[NH4+]
InChIInChI=1S/C8H8N2O2.H3N/c9-7(10)5-2-1-3-6(4-5)8(11)12;/h1-4H,(H3,9,10)(H,11,12);1H3
InChIKeyHHOSPLGPJMKRGF-UHFFFAOYSA-N
XLogP-0.29
TPSA126.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 5-0.29
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

benzene-1,3-dicarboxylate;lead(2+)
CID 56842371
3-sulfanylbenzenecarboximidamide
CID 69159686
(E)-3-(3-carbamimidoylphenyl)prop-2-enoic acid
CID 119091443
3-(3-carbamimidoylphenyl)-2-iminopropanamide
CID 87674720
3-[7-(3-carbamimidoylphenyl)naphthalen-2-yl]benzenecarboximidamide
CID 10338813
benzenecarboximidamide;sulfane
CID 172701796
(3-carbamimidoylphenyl) (2S)-2-aminopropanoate
CID 68930399
cesium 3-aminobenzoate
CID 134897140
calcium;3-carboxybenzoate;hydroxide
CID 140685957
gallium tris(3-methylbenzoate)
CID 22604030
dipotassium;3-sulfidocarbonylbenzoate
CID 141023598
trisodium;benzenecarboximidamide;phosphate
CID 23196456

Frequently Asked Questions

What is the IUPAC name of azanium 3-carbamimidoylbenzoate?
The IUPAC name of azanium 3-carbamimidoylbenzoate (CID 69273733) is azanium 3-carbamimidoylbenzoate.
What is the SMILES notation for azanium 3-carbamimidoylbenzoate?
The canonical SMILES for azanium 3-carbamimidoylbenzoate is [H]/N=C(\N)c1cccc(C(=O)[O-])c1.[NH4+].
What is the InChIKey of azanium 3-carbamimidoylbenzoate?
The InChIKey is HHOSPLGPJMKRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O2.H3N/c9-7(10)5-2-1-3-6(4-5)8(11)12;/h1-4H,(H3,9,10)(H,11,12);1H3.
What are the key properties of azanium 3-carbamimidoylbenzoate?
azanium 3-carbamimidoylbenzoate has a molecular weight of 181.19 g/mol, XLogP of -0.29, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 3-carbamimidoylbenzoate is sourced from PubChem (CID 69273733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).