4-[2-(dimethylamino)ethyl]-3,5-dinitrobenzoic acid

C11H13N3O6 — CID 15142602

IUPAC4-[2-(dimethylamino)ethyl]-3,5-dinitrobenzoic acid
SMILESCN(C)CCc1c([N+](=O)[O-])cc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13N3O6/c1-12(2)4-3-8-9(13(17)18)5-7(11(15)16)6-10(8)14(19)20/h5-6H,3-4H2,1-2H3,(H,15,16)
InChIKeyQXWJCIMHQXFBAG-UHFFFAOYSA-N
MW283.24 g/mol
LogP1.31
Rot. Bonds6

About 4-[2-(dimethylamino)ethyl]-3,5-dinitrobenzoic acid

4-[2-(dimethylamino)ethyl]-3,5-dinitrobenzoic acid (PubChem CID 15142602) has the molecular formula C11H13N3O6 and a molecular weight of 283.24 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethyl]-3,5-dinitrobenzoic acid.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethyl]-3,5-dinitrobenzoic acid
PubChem CID15142602
Molecular FormulaC11H13N3O6
Molecular Weight283.24 g/mol
Exact Mass283.08
IUPAC Name4-[2-(dimethylamino)ethyl]-3,5-dinitrobenzoic acid
SMILESCN(C)CCc1c([N+](=O)[O-])cc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13N3O6/c1-12(2)4-3-8-9(13(17)18)5-7(11(15)16)6-10(8)14(19)20/h5-6H,3-4H2,1-2H3,(H,15,16)
InChIKeyQXWJCIMHQXFBAG-UHFFFAOYSA-N
XLogP1.31
TPSA126.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.24
LogP ≤ 51.31
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-[2-(dimethylamino)ethyl-methylamino]-4-nitrobenzoic acid
CID 82784235
N,N-dimethyldodecan-1-amine;3,5-dinitrobenzoic acid
CID 161304208
4-(methylamino)-3,5-dinitrobenzoic acid
CID 3533426
3-[5-hydroxypentyl(methyl)amino]-4-methyl-5-nitrobenzoic acid
CID 107200300
3-chloro-4-methyl-5-nitrobenzoic acid
CID 22107457
4-(2,2-dimethylhydrazinyl)-3-nitrobenzoic acid
CID 83015837
4-[[(2S)-butan-2-yl]amino]-3,5-dinitrobenzoic acid
CID 7103891
N-[2-(dimethylamino)ethyl]-3,4-dinitro-N-phenylbenzamide
CID 54488219
4-amino-N-[2-(dimethylamino)ethyl]-N-methyl-3-nitrobenzamide
CID 63727577
N-[2-(dimethylamino)ethyl]-4-fluoro-N-methyl-3-nitrobenzamide
CID 63693985
N-[2-(dimethylamino)ethyl]-4-methyl-3-nitrobenzamide
CID 878179
4-[ethyl(propyl)amino]-3-nitrobenzoic acid
CID 43268917

Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)ethyl]-3,5-dinitrobenzoic acid?
The IUPAC name of 4-[2-(dimethylamino)ethyl]-3,5-dinitrobenzoic acid (CID 15142602) is 4-[2-(dimethylamino)ethyl]-3,5-dinitrobenzoic acid.
What is the SMILES notation for 4-[2-(dimethylamino)ethyl]-3,5-dinitrobenzoic acid?
The canonical SMILES for 4-[2-(dimethylamino)ethyl]-3,5-dinitrobenzoic acid is CN(C)CCc1c([N+](=O)[O-])cc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 4-[2-(dimethylamino)ethyl]-3,5-dinitrobenzoic acid?
The InChIKey is QXWJCIMHQXFBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O6/c1-12(2)4-3-8-9(13(17)18)5-7(11(15)16)6-10(8)14(19)20/h5-6H,3-4H2,1-2H3,(H,15,16).
What are the key properties of 4-[2-(dimethylamino)ethyl]-3,5-dinitrobenzoic acid?
4-[2-(dimethylamino)ethyl]-3,5-dinitrobenzoic acid has a molecular weight of 283.24 g/mol, XLogP of 1.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)ethyl]-3,5-dinitrobenzoic acid is sourced from PubChem (CID 15142602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).