3-(diethylamino)-2-nitrobenzoic acid

C11H14N2O4 — CID 115542009

IUPAC3-(diethylamino)-2-nitrobenzoic acid
SMILESCCN(CC)c1cccc(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O4/c1-3-12(4-2)9-7-5-6-8(11(14)15)10(9)13(16)17/h5-7H,3-4H2,1-2H3,(H,14,15)
InChIKeyGYZMUAXUWQFBTI-UHFFFAOYSA-N
MW238.24 g/mol
LogP2.14
Rot. Bonds5

About 3-(diethylamino)-2-nitrobenzoic acid

3-(diethylamino)-2-nitrobenzoic acid (PubChem CID 115542009) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is 3-(diethylamino)-2-nitrobenzoic acid.

Molecular Properties

Compound Name3-(diethylamino)-2-nitrobenzoic acid
PubChem CID115542009
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name3-(diethylamino)-2-nitrobenzoic acid
SMILESCCN(CC)c1cccc(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O4/c1-3-12(4-2)9-7-5-6-8(11(14)15)10(9)13(16)17/h5-7H,3-4H2,1-2H3,(H,14,15)
InChIKeyGYZMUAXUWQFBTI-UHFFFAOYSA-N
XLogP2.14
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 52.14
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

2-nitro-3-[propan-2-yl(propyl)amino]benzoic acid
CID 113332038
3-[(2-hydroxy-2-methylpropyl)-methylamino]-2-nitrobenzoic acid
CID 115542561
3-(diethylamino)-2-methylbenzoic acid;hydrochloride
CID 139904487
3-[ethyl(piperidin-4-yl)amino]-2-nitrobenzoic acid
CID 115542232
3-[2-hydroxyethyl(propan-2-yl)amino]-2-nitrobenzoic acid
CID 113332074
1-N,3-N,3-N-triethyl-2-nitrobenzene-1,3-diamine
CID 80766771
3-[methyl(2-methylsulfonylethyl)amino]-2-nitrobenzoic acid
CID 115542570
3-(N-ethyl-3-fluoro-2-nitroanilino)-2-methylpropanoic acid
CID 62828295
methyl 3-[acetyl(ethyl)amino]-2-nitrobenzoate
CID 18354877
2-(3-ethoxy-N-ethyl-2-nitroanilino)acetic acid
CID 113392862
2-[2-(diethylamino)benzoyl]benzoic acid
CID 151183453
3-N,3-N-diethyl-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80767484

Frequently Asked Questions

What is the IUPAC name of 3-(diethylamino)-2-nitrobenzoic acid?
The IUPAC name of 3-(diethylamino)-2-nitrobenzoic acid (CID 115542009) is 3-(diethylamino)-2-nitrobenzoic acid.
What is the SMILES notation for 3-(diethylamino)-2-nitrobenzoic acid?
The canonical SMILES for 3-(diethylamino)-2-nitrobenzoic acid is CCN(CC)c1cccc(C(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 3-(diethylamino)-2-nitrobenzoic acid?
The InChIKey is GYZMUAXUWQFBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-3-12(4-2)9-7-5-6-8(11(14)15)10(9)13(16)17/h5-7H,3-4H2,1-2H3,(H,14,15).
What are the key properties of 3-(diethylamino)-2-nitrobenzoic acid?
3-(diethylamino)-2-nitrobenzoic acid has a molecular weight of 238.24 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylamino)-2-nitrobenzoic acid is sourced from PubChem (CID 115542009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).