2-[1-(2-nitrophenyl)ethylamino]benzoic acid

C15H14N2O4 — CID 43139514

IUPAC2-[1-(2-nitrophenyl)ethylamino]benzoic acid
SMILESCC(Nc1ccccc1C(=O)O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H14N2O4/c1-10(11-6-3-5-9-14(11)17(20)21)16-13-8-4-2-7-12(13)15(18)19/h2-10,16H,1H3,(H,18,19)
InChIKeyAXVJUPVRBSXZNO-UHFFFAOYSA-N
MW286.29 g/mol
LogP3.47
Rot. Bonds5

About 2-[1-(2-nitrophenyl)ethylamino]benzoic acid

2-[1-(2-nitrophenyl)ethylamino]benzoic acid (PubChem CID 43139514) has the molecular formula C15H14N2O4 and a molecular weight of 286.29 g/mol. Its IUPAC name is 2-[1-(2-nitrophenyl)ethylamino]benzoic acid.

Molecular Properties

Compound Name2-[1-(2-nitrophenyl)ethylamino]benzoic acid
PubChem CID43139514
Molecular FormulaC15H14N2O4
Molecular Weight286.29 g/mol
Exact Mass286.10
IUPAC Name2-[1-(2-nitrophenyl)ethylamino]benzoic acid
SMILESCC(Nc1ccccc1C(=O)O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H14N2O4/c1-10(11-6-3-5-9-14(11)17(20)21)16-13-8-4-2-7-12(13)15(18)19/h2-10,16H,1H3,(H,18,19)
InChIKeyAXVJUPVRBSXZNO-UHFFFAOYSA-N
XLogP3.47
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 53.47
H-Bond Donors ≤ 52
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-[1-(2-hydroxyphenyl)ethylamino]benzoic acid
CID 43322121
2-[1-(2-chlorophenyl)ethylamino]benzoic acid
CID 43322123
2-[1-(2-methyl-3-nitroanilino)ethyl]phenol
CID 43719701
benzene;2-nitrobenzoic acid
CID 19891435
4-[2-[1-(2-nitrophenyl)ethylamino]phenyl]piperazine-1-carbaldehyde
CID 175361859
N-[1-(2-nitrophenyl)ethyl]propan-2-amine
CID 43147503
2-fluoro-5-methyl-N-[1-(2-nitrophenyl)ethyl]aniline
CID 43147672
2-ethoxy-N-[1-(2-nitrophenyl)ethyl]pyridin-3-amine
CID 43706375
2-[1-(2,5-dichlorophenyl)ethylamino]benzoic acid
CID 43322111
2-chloro-4-fluoro-N-[1-(2-nitrophenyl)ethyl]aniline
CID 43150386
3-[1-(2,4-dichlorophenyl)ethylamino]-2-nitrobenzoic acid
CID 18467620
4-methoxy-2-methyl-N-[1-(2-nitrophenyl)ethyl]aniline
CID 62867174

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-nitrophenyl)ethylamino]benzoic acid?
The IUPAC name of 2-[1-(2-nitrophenyl)ethylamino]benzoic acid (CID 43139514) is 2-[1-(2-nitrophenyl)ethylamino]benzoic acid.
What is the SMILES notation for 2-[1-(2-nitrophenyl)ethylamino]benzoic acid?
The canonical SMILES for 2-[1-(2-nitrophenyl)ethylamino]benzoic acid is CC(Nc1ccccc1C(=O)O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-[1-(2-nitrophenyl)ethylamino]benzoic acid?
The InChIKey is AXVJUPVRBSXZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4/c1-10(11-6-3-5-9-14(11)17(20)21)16-13-8-4-2-7-12(13)15(18)19/h2-10,16H,1H3,(H,18,19).
What are the key properties of 2-[1-(2-nitrophenyl)ethylamino]benzoic acid?
2-[1-(2-nitrophenyl)ethylamino]benzoic acid has a molecular weight of 286.29 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-nitrophenyl)ethylamino]benzoic acid is sourced from PubChem (CID 43139514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).