4-(dimethylamino)-3,5-dinitrobenzoic acid

C9H9N3O6 — CID 521460

IUPAC4-(dimethylamino)-3,5-dinitrobenzoic acid
SMILESCN(C)c1c([N+](=O)[O-])cc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C9H9N3O6/c1-10(2)8-6(11(15)16)3-5(9(13)14)4-7(8)12(17)18/h3-4H,1-2H3,(H,13,14)
InChIKeyHPESPZDCCQMDOO-UHFFFAOYSA-N
MW255.19 g/mol
LogP1.27
Rot. Bonds4

About 4-(dimethylamino)-3,5-dinitrobenzoic acid

4-(dimethylamino)-3,5-dinitrobenzoic acid (PubChem CID 521460) has the molecular formula C9H9N3O6 and a molecular weight of 255.19 g/mol. Its IUPAC name is 4-(dimethylamino)-3,5-dinitrobenzoic acid.

Molecular Properties

Compound Name4-(dimethylamino)-3,5-dinitrobenzoic acid
PubChem CID521460
Molecular FormulaC9H9N3O6
Molecular Weight255.19 g/mol
Exact Mass255.05
IUPAC Name4-(dimethylamino)-3,5-dinitrobenzoic acid
SMILESCN(C)c1c([N+](=O)[O-])cc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C9H9N3O6/c1-10(2)8-6(11(15)16)3-5(9(13)14)4-7(8)12(17)18/h3-4H,1-2H3,(H,13,14)
InChIKeyHPESPZDCCQMDOO-UHFFFAOYSA-N
XLogP1.27
TPSA126.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.19
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3,4-Dinitrobenzoic acid
CID 10709
N-Ethyl-3-nitro PABA
CID 3729086
2-Methyl-3,5-dinitro-4-[(pentan-3-yl)amino]benzoic acid
CID 3080365
Benzoic acid, 4-amino-3-nitro-
CID 74115
3-(2,4-Dinitroanilino)benzoic acid
CID 617499
4-(Methylamino)-3-nitrobenzoic acid
CID 283475
4-(Dimethylamino)-3-nitrobenzoic acid
CID 3684804
4-Acetamido-3-nitrobenzoic acid
CID 73758
3-Nitro-4-(propylamino)benzoic acid
CID 11715556
3-Nitro-4-(p-tolylamino)benzoic acid
CID 2850604
4-[(2-Cyclohex-1-en-1-ylethyl)amino]-3,5-dinitrobenzoic acid
CID 16194155
3-Nitro-4-pyrrolidin-1-ylbenzoic acid
CID 3671930

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-3,5-dinitrobenzoic acid?
The IUPAC name of 4-(dimethylamino)-3,5-dinitrobenzoic acid (CID 521460) is 4-(dimethylamino)-3,5-dinitrobenzoic acid.
What is the SMILES notation for 4-(dimethylamino)-3,5-dinitrobenzoic acid?
The canonical SMILES for 4-(dimethylamino)-3,5-dinitrobenzoic acid is CN(C)c1c([N+](=O)[O-])cc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 4-(dimethylamino)-3,5-dinitrobenzoic acid?
The InChIKey is HPESPZDCCQMDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O6/c1-10(2)8-6(11(15)16)3-5(9(13)14)4-7(8)12(17)18/h3-4H,1-2H3,(H,13,14).
What are the key properties of 4-(dimethylamino)-3,5-dinitrobenzoic acid?
4-(dimethylamino)-3,5-dinitrobenzoic acid has a molecular weight of 255.19 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-3,5-dinitrobenzoic acid is sourced from PubChem (CID 521460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).