azanium 2-carbamoyl-3-nitrobenzoate

C8H9N3O5 — CID 22626949

IUPACazanium 2-carbamoyl-3-nitrobenzoate
SMILESNC(=O)c1c(C(=O)[O-])cccc1[N+](=O)[O-].[NH4+]
InChIInChI=1S/C8H6N2O5.H3N/c9-7(11)6-4(8(12)13)2-1-3-5(6)10(14)15;/h1-3H,(H2,9,11)(H,12,13);1H3
InChIKeyFOKMDGVMDWFHMK-UHFFFAOYSA-N
MW227.18 g/mol
LogP-0.57
Rot. Bonds3

About azanium 2-carbamoyl-3-nitrobenzoate

azanium 2-carbamoyl-3-nitrobenzoate (PubChem CID 22626949) has the molecular formula C8H9N3O5 and a molecular weight of 227.18 g/mol. Its IUPAC name is azanium 2-carbamoyl-3-nitrobenzoate.

Molecular Properties

Compound Nameazanium 2-carbamoyl-3-nitrobenzoate
PubChem CID22626949
Molecular FormulaC8H9N3O5
Molecular Weight227.18 g/mol
Exact Mass227.05
IUPAC Nameazanium 2-carbamoyl-3-nitrobenzoate
SMILESNC(=O)c1c(C(=O)[O-])cccc1[N+](=O)[O-].[NH4+]
InChIInChI=1S/C8H6N2O5.H3N/c9-7(11)6-4(8(12)13)2-1-3-5(6)10(14)15;/h1-3H,(H2,9,11)(H,12,13);1H3
InChIKeyFOKMDGVMDWFHMK-UHFFFAOYSA-N
XLogP-0.57
TPSA162.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.18
LogP ≤ 5-0.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

sodium 2-carboxy-3-nitrobenzoate
CID 70569623
1-N-methyl-3-nitrobenzene-1,2-dicarboxamide
CID 156773626
bis(2,3-dinitrobenzoate);nickel(2+)
CID 175806304
potassium 2-amino-6-nitrobenzoate
CID 71764475
2-nitro-6-phenylbenzamide
CID 139649407
CID 70569621
CID 70569621
sodium;2-nitrobenzamide;chloride;hydrochloride
CID 67948148
2-[(4-acetylphenyl)carbamoyl]-3-nitrobenzoate
CID 3588857
2-nitrobenzene-1,3-dicarboxylate
CID 19386615
2-ethyl-3-nitrobenzoate
CID 21114937
2-carbamothioyl-3-(2-nitrophenyl)benzamide
CID 87377878
(2-hydroxy-3-nitrophenyl)-pyrrol-1-ylmethanone
CID 141362308

Frequently Asked Questions

What is the IUPAC name of azanium 2-carbamoyl-3-nitrobenzoate?
The IUPAC name of azanium 2-carbamoyl-3-nitrobenzoate (CID 22626949) is azanium 2-carbamoyl-3-nitrobenzoate.
What is the SMILES notation for azanium 2-carbamoyl-3-nitrobenzoate?
The canonical SMILES for azanium 2-carbamoyl-3-nitrobenzoate is NC(=O)c1c(C(=O)[O-])cccc1[N+](=O)[O-].[NH4+].
What is the InChIKey of azanium 2-carbamoyl-3-nitrobenzoate?
The InChIKey is FOKMDGVMDWFHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O5.H3N/c9-7(11)6-4(8(12)13)2-1-3-5(6)10(14)15;/h1-3H,(H2,9,11)(H,12,13);1H3.
What are the key properties of azanium 2-carbamoyl-3-nitrobenzoate?
azanium 2-carbamoyl-3-nitrobenzoate has a molecular weight of 227.18 g/mol, XLogP of -0.57, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 2-carbamoyl-3-nitrobenzoate is sourced from PubChem (CID 22626949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).