2-(diethylamino)-5-nitrobenzoic acid

C11H14N2O4 — CID 3274909

IUPAC2-(diethylamino)-5-nitrobenzoic acid
SMILESCCN(CC)c1ccc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C11H14N2O4/c1-3-12(4-2)10-6-5-8(13(16)17)7-9(10)11(14)15/h5-7H,3-4H2,1-2H3,(H,14,15)
InChIKeyGFWRJXGWOSGFEZ-UHFFFAOYSA-N
MW238.24 g/mol
LogP2.14
Rot. Bonds5

About 2-(diethylamino)-5-nitrobenzoic acid

2-(diethylamino)-5-nitrobenzoic acid (PubChem CID 3274909) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is 2-(diethylamino)-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-(diethylamino)-5-nitrobenzoic acid
PubChem CID3274909
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name2-(diethylamino)-5-nitrobenzoic acid
SMILESCCN(CC)c1ccc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C11H14N2O4/c1-3-12(4-2)10-6-5-8(13(16)17)7-9(10)11(14)15/h5-7H,3-4H2,1-2H3,(H,14,15)
InChIKeyGFWRJXGWOSGFEZ-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': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-Nitroanilino)benzoic acid
CID 201986
2-((4-(Dimethylamino)phenyl)diazenyl)benzoic acid
CID 10303
Nppb
CID 4549
Benzoic acid, 2-((acetylmethyl)amino)-
CID 793024
3-(Dimethylamino)benzoic acid
CID 66837
2-Amino-5-nitrobenzoic acid
CID 12032
2-(Dimethylamino)benzoic acid
CID 69118
5-Amino-2-nitrobenzoic acid
CID 83298
3-((4-Nitrophenyl)amino)benzoic acid
CID 4763851
2-(Methylamino)-5-nitrobenzoic acid
CID 643299
2-(Dimethylamino)-5-nitrobenzoic acid
CID 2804676
5-Nitro-N-phenylanthranilic acid
CID 231061

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)-5-nitrobenzoic acid?
The IUPAC name of 2-(diethylamino)-5-nitrobenzoic acid (CID 3274909) is 2-(diethylamino)-5-nitrobenzoic acid.
What is the SMILES notation for 2-(diethylamino)-5-nitrobenzoic acid?
The canonical SMILES for 2-(diethylamino)-5-nitrobenzoic acid is CCN(CC)c1ccc([N+](=O)[O-])cc1C(=O)O.
What is the InChIKey of 2-(diethylamino)-5-nitrobenzoic acid?
The InChIKey is GFWRJXGWOSGFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-3-12(4-2)10-6-5-8(13(16)17)7-9(10)11(14)15/h5-7H,3-4H2,1-2H3,(H,14,15).
What are the key properties of 2-(diethylamino)-5-nitrobenzoic acid?
2-(diethylamino)-5-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 2-(diethylamino)-5-nitrobenzoic acid is sourced from PubChem (CID 3274909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).