2-(diethylaminomethyl)-5-nitrobenzoic acid

C12H16N2O4 — CID 165390204

IUPAC2-(diethylaminomethyl)-5-nitrobenzoic acid
SMILESCCN(CC)Cc1ccc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C12H16N2O4/c1-3-13(4-2)8-9-5-6-10(14(17)18)7-11(9)12(15)16/h5-7H,3-4,8H2,1-2H3,(H,15,16)
InChIKeyAUXUTDFJHRZPOA-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.13
Rot. Bonds6

About 2-(diethylaminomethyl)-5-nitrobenzoic acid

2-(diethylaminomethyl)-5-nitrobenzoic acid (PubChem CID 165390204) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-(diethylaminomethyl)-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-(diethylaminomethyl)-5-nitrobenzoic acid
PubChem CID165390204
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name2-(diethylaminomethyl)-5-nitrobenzoic acid
SMILESCCN(CC)Cc1ccc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C12H16N2O4/c1-3-13(4-2)8-9-5-6-10(14(17)18)7-11(9)12(15)16/h5-7H,3-4,8H2,1-2H3,(H,15,16)
InChIKeyAUXUTDFJHRZPOA-UHFFFAOYSA-N
XLogP2.13
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-(diethylaminomethyl)benzene-1,3-dicarboxylic acid
CID 174535252
2,6-bis(diethylaminomethyl)-4-nitrophenol
CID 14293691
2-[(2-chloro-4-nitrophenyl)methyl-ethylamino]ethanol
CID 62021414
bis(4-nitrophthalic acid);zirconium
CID 5176883
5-nitro-2-(3-phenylpropyl)benzoic acid
CID 101383859
5-nitro-2-(pyridin-4-ylmethyl)benzoic acid
CID 121325118
2-[(2S)-2-amino-3-methoxy-3-oxopropyl]-5-nitrobenzoic acid
CID 171238309
2-[(3-methylphenyl)methyl]-5-nitrobenzoic acid
CID 159218674
2-(carboxymethyl)-4-nitrobenzoic acid
CID 7172025
ethane;2-hydroxy-4-nitrobenzoic acid
CID 143615987
2-methoxycarbonyl-5-nitrobenzoic acid
CID 13221841
5-nitro-2-(N-propylanilino)benzoic acid
CID 54352931

Frequently Asked Questions

What is the IUPAC name of 2-(diethylaminomethyl)-5-nitrobenzoic acid?
The IUPAC name of 2-(diethylaminomethyl)-5-nitrobenzoic acid (CID 165390204) is 2-(diethylaminomethyl)-5-nitrobenzoic acid.
What is the SMILES notation for 2-(diethylaminomethyl)-5-nitrobenzoic acid?
The canonical SMILES for 2-(diethylaminomethyl)-5-nitrobenzoic acid is CCN(CC)Cc1ccc([N+](=O)[O-])cc1C(=O)O.
What is the InChIKey of 2-(diethylaminomethyl)-5-nitrobenzoic acid?
The InChIKey is AUXUTDFJHRZPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-3-13(4-2)8-9-5-6-10(14(17)18)7-11(9)12(15)16/h5-7H,3-4,8H2,1-2H3,(H,15,16).
What are the key properties of 2-(diethylaminomethyl)-5-nitrobenzoic acid?
2-(diethylaminomethyl)-5-nitrobenzoic acid has a molecular weight of 252.27 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylaminomethyl)-5-nitrobenzoic acid is sourced from PubChem (CID 165390204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).