azanium 5-amino-4-chloro-2-nitrobenzoate

C7H8ClN3O4 — CID 132962458

IUPACazanium 5-amino-4-chloro-2-nitrobenzoate
SMILESNc1cc(C(=O)[O-])c([N+](=O)[O-])cc1Cl.[NH4+]
InChIInChI=1S/C7H5ClN2O4.H3N/c8-4-2-6(10(13)14)3(7(11)12)1-5(4)9;/h1-2H,9H2,(H,11,12);1H3
InChIKeyLWUJAIMFESMXAU-UHFFFAOYSA-N
MW233.61 g/mol
LogP0.57
Rot. Bonds2

About azanium 5-amino-4-chloro-2-nitrobenzoate

azanium 5-amino-4-chloro-2-nitrobenzoate (PubChem CID 132962458) has the molecular formula C7H8ClN3O4 and a molecular weight of 233.61 g/mol. Its IUPAC name is azanium 5-amino-4-chloro-2-nitrobenzoate.

Molecular Properties

Compound Nameazanium 5-amino-4-chloro-2-nitrobenzoate
PubChem CID132962458
Molecular FormulaC7H8ClN3O4
Molecular Weight233.61 g/mol
Exact Mass233.02
IUPAC Nameazanium 5-amino-4-chloro-2-nitrobenzoate
SMILESNc1cc(C(=O)[O-])c([N+](=O)[O-])cc1Cl.[NH4+]
InChIInChI=1S/C7H5ClN2O4.H3N/c8-4-2-6(10(13)14)3(7(11)12)1-5(4)9;/h1-2H,9H2,(H,11,12);1H3
InChIKeyLWUJAIMFESMXAU-UHFFFAOYSA-N
XLogP0.57
TPSA145.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.61
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-amino-5-chloro-2-nitrophenyl)-2-chloroethanone
CID 171022648
4,5-dichloro-2-nitrobenzamide
CID 69073651
5-methyl-2,4-dinitrobenzoate
CID 3671899
4-amino-2-fluoro-5-nitrobenzoate
CID 59785336
2-amino-5-nitropyridine-4-carboxylate
CID 71302450
4-chloro-5-iodo-2-nitrobenzamide
CID 171004894
4-amino-5-nitrobenzene-1,2-dicarboxamide
CID 146673880
sodium 4-amino-2-methoxy-5-nitrobenzoate
CID 21275767
4-chloro-5-fluoro-2-nitroaniline
CID 10465141
6-nitro-1,3-benzodioxole-5-carboxylate
CID 6994262
1-(4,5-dichloro-2-nitrophenyl)-2,2,2-trifluoroethanone
CID 167314110
sodium 4-amino-5-chloro-2-methoxybenzoate
CID 24820370

Frequently Asked Questions

What is the IUPAC name of azanium 5-amino-4-chloro-2-nitrobenzoate?
The IUPAC name of azanium 5-amino-4-chloro-2-nitrobenzoate (CID 132962458) is azanium 5-amino-4-chloro-2-nitrobenzoate.
What is the SMILES notation for azanium 5-amino-4-chloro-2-nitrobenzoate?
The canonical SMILES for azanium 5-amino-4-chloro-2-nitrobenzoate is Nc1cc(C(=O)[O-])c([N+](=O)[O-])cc1Cl.[NH4+].
What is the InChIKey of azanium 5-amino-4-chloro-2-nitrobenzoate?
The InChIKey is LWUJAIMFESMXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClN2O4.H3N/c8-4-2-6(10(13)14)3(7(11)12)1-5(4)9;/h1-2H,9H2,(H,11,12);1H3.
What are the key properties of azanium 5-amino-4-chloro-2-nitrobenzoate?
azanium 5-amino-4-chloro-2-nitrobenzoate has a molecular weight of 233.61 g/mol, XLogP of 0.57, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 5-amino-4-chloro-2-nitrobenzoate is sourced from PubChem (CID 132962458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).