azanium 3-amino-5-carbamoylbenzoate

C8H11N3O3 — CID 135371031

IUPACazanium 3-amino-5-carbamoylbenzoate
SMILESNC(=O)c1cc(N)cc(C(=O)[O-])c1.[NH4+]
InChIInChI=1S/C8H8N2O3.H3N/c9-6-2-4(7(10)11)1-5(3-6)8(12)13;/h1-3H,9H2,(H2,10,11)(H,12,13);1H3
InChIKeyQEWAYANHJZIYSG-UHFFFAOYSA-N
MW197.19 g/mol
LogP-0.89
Rot. Bonds2

About azanium 3-amino-5-carbamoylbenzoate

azanium 3-amino-5-carbamoylbenzoate (PubChem CID 135371031) has the molecular formula C8H11N3O3 and a molecular weight of 197.19 g/mol. Its IUPAC name is azanium 3-amino-5-carbamoylbenzoate.

Molecular Properties

Compound Nameazanium 3-amino-5-carbamoylbenzoate
PubChem CID135371031
Molecular FormulaC8H11N3O3
Molecular Weight197.19 g/mol
Exact Mass197.08
IUPAC Nameazanium 3-amino-5-carbamoylbenzoate
SMILESNC(=O)c1cc(N)cc(C(=O)[O-])c1.[NH4+]
InChIInChI=1S/C8H8N2O3.H3N/c9-6-2-4(7(10)11)1-5(3-6)8(12)13;/h1-3H,9H2,(H2,10,11)(H,12,13);1H3
InChIKeyQEWAYANHJZIYSG-UHFFFAOYSA-N
XLogP-0.89
TPSA145.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 5-0.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3,5-diaminobenzoate;triethylazanium
CID 67542244
3-amino-5-(methylideneamino)benzamide
CID 163443959
3,5-dicarboxybenzoate
CID 5460728
[amino-[3-amino-5-[amino(azaniumylidene)methyl]phenyl]methylidene]azanium
CID 7084133
benzene-1,2-diamine;benzene-1,3,5-tricarboxamide
CID 67830844
5-aminopyridine-3-carboxylate
CID 5081326
cesium 3-aminobenzoate
CID 134897140
5-aminobenzene-1,3-dicarboxylic acid;zinc
CID 174938502
potassium 3,4-diaminobenzoate
CID 67545593
disodium;5-aminobenzene-1,3-dicarboxylic acid;hydride
CID 173081060
heptakis(4-aminobenzoate);manganese
CID 101030419
5-amino-3-N-[(2S)-2,3-dihydroxypropyl]benzene-1,3-dicarboxamide
CID 86337510

Frequently Asked Questions

What is the IUPAC name of azanium 3-amino-5-carbamoylbenzoate?
The IUPAC name of azanium 3-amino-5-carbamoylbenzoate (CID 135371031) is azanium 3-amino-5-carbamoylbenzoate.
What is the SMILES notation for azanium 3-amino-5-carbamoylbenzoate?
The canonical SMILES for azanium 3-amino-5-carbamoylbenzoate is NC(=O)c1cc(N)cc(C(=O)[O-])c1.[NH4+].
What is the InChIKey of azanium 3-amino-5-carbamoylbenzoate?
The InChIKey is QEWAYANHJZIYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O3.H3N/c9-6-2-4(7(10)11)1-5(3-6)8(12)13;/h1-3H,9H2,(H2,10,11)(H,12,13);1H3.
What are the key properties of azanium 3-amino-5-carbamoylbenzoate?
azanium 3-amino-5-carbamoylbenzoate has a molecular weight of 197.19 g/mol, XLogP of -0.89, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 3-amino-5-carbamoylbenzoate is sourced from PubChem (CID 135371031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).