amino 2,4-dinitrobenzoate

C7H5N3O6 — CID 171789666

IUPACamino 2,4-dinitrobenzoate
SMILESNOC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C7H5N3O6/c8-16-7(11)5-2-1-4(9(12)13)3-6(5)10(14)15/h1-3H,8H2
InChIKeyZGTDPLGGRMTXLY-UHFFFAOYSA-N
MW227.13 g/mol
LogP0.53
Rot. Bonds3

About amino 2,4-dinitrobenzoate

amino 2,4-dinitrobenzoate (PubChem CID 171789666) has the molecular formula C7H5N3O6 and a molecular weight of 227.13 g/mol. Its IUPAC name is amino 2,4-dinitrobenzoate.

Molecular Properties

Compound Nameamino 2,4-dinitrobenzoate
PubChem CID171789666
Molecular FormulaC7H5N3O6
Molecular Weight227.13 g/mol
Exact Mass227.02
IUPAC Nameamino 2,4-dinitrobenzoate
SMILESNOC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C7H5N3O6/c8-16-7(11)5-2-1-4(9(12)13)3-6(5)10(14)15/h1-3H,8H2
InChIKeyZGTDPLGGRMTXLY-UHFFFAOYSA-N
XLogP0.53
TPSA138.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.13
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

chloryl 2,4-dinitrobenzoate
CID 141207140
[3-(2,4-dinitrobenzoyl)oxy-2-methylphenyl] 2,4-dinitrobenzoate
CID 3090029
[2-(4-bromophenyl)-2-oxoethyl] 2,4-dinitrobenzoate
CID 1422233
(4-tert-butylphenyl) 2,4-dinitrobenzoate
CID 2841946
1-(2,4-dinitrophenyl)propan-1-one
CID 606980
methyl (2R)-2-[(2,4-dinitrobenzoyl)amino]propanoate
CID 2311576
2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 2,4-dinitrobenzoate
CID 3096151
dimethyl 2-(2,4-dinitrophenyl)propanedioate
CID 3744583
ethyl 4-[(2,4-dinitrobenzoyl)amino]benzoate
CID 3102908
dimethyl 5-[(2,4-dinitrobenzoyl)amino]benzene-1,3-dicarboxylate
CID 5094834
[(E)-(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2,4-dinitrobenzoate
CID 6302139
(4-decylphenyl) 2,4-dinitrobenzoate
CID 4236169

Frequently Asked Questions

What is the IUPAC name of amino 2,4-dinitrobenzoate?
The IUPAC name of amino 2,4-dinitrobenzoate (CID 171789666) is amino 2,4-dinitrobenzoate.
What is the SMILES notation for amino 2,4-dinitrobenzoate?
The canonical SMILES for amino 2,4-dinitrobenzoate is NOC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of amino 2,4-dinitrobenzoate?
The InChIKey is ZGTDPLGGRMTXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3O6/c8-16-7(11)5-2-1-4(9(12)13)3-6(5)10(14)15/h1-3H,8H2.
What are the key properties of amino 2,4-dinitrobenzoate?
amino 2,4-dinitrobenzoate has a molecular weight of 227.13 g/mol, XLogP of 0.53, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for amino 2,4-dinitrobenzoate is sourced from PubChem (CID 171789666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).