3-[1-(2,4-dichlorophenyl)ethylamino]-2-nitrobenzoic acid

C15H12Cl2N2O4 — CID 18467620

IUPAC3-[1-(2,4-dichlorophenyl)ethylamino]-2-nitrobenzoic acid
SMILESCC(Nc1cccc(C(=O)O)c1[N+](=O)[O-])c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H12Cl2N2O4/c1-8(10-6-5-9(16)7-12(10)17)18-13-4-2-3-11(15(20)21)14(13)19(22)23/h2-8,18H,1H3,(H,20,21)
InChIKeyJEOVSBXBSCUAAW-UHFFFAOYSA-N
MW355.18 g/mol
LogP4.77
Rot. Bonds5

About 3-[1-(2,4-dichlorophenyl)ethylamino]-2-nitrobenzoic acid

3-[1-(2,4-dichlorophenyl)ethylamino]-2-nitrobenzoic acid (PubChem CID 18467620) has the molecular formula C15H12Cl2N2O4 and a molecular weight of 355.18 g/mol. Its IUPAC name is 3-[1-(2,4-dichlorophenyl)ethylamino]-2-nitrobenzoic acid.

Molecular Properties

Compound Name3-[1-(2,4-dichlorophenyl)ethylamino]-2-nitrobenzoic acid
PubChem CID18467620
Molecular FormulaC15H12Cl2N2O4
Molecular Weight355.18 g/mol
Exact Mass354.02
IUPAC Name3-[1-(2,4-dichlorophenyl)ethylamino]-2-nitrobenzoic acid
SMILESCC(Nc1cccc(C(=O)O)c1[N+](=O)[O-])c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H12Cl2N2O4/c1-8(10-6-5-9(16)7-12(10)17)18-13-4-2-3-11(15(20)21)14(13)19(22)23/h2-8,18H,1H3,(H,20,21)
InChIKeyJEOVSBXBSCUAAW-UHFFFAOYSA-N
XLogP4.77
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.18
LogP ≤ 54.77
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-(2,4-dichlorophenyl)ethylamino]-5-methylbenzoic acid
CID 63528171
2-[1-(2,5-dichlorophenyl)ethylamino]benzoic acid
CID 43322111
5-bromo-2-[1-(2,4-dichlorophenyl)ethylamino]benzoic acid
CID 114895419
3-(5-chloro-2-fluoroanilino)-2-nitrobenzoic acid
CID 115542164
3-chloro-N-[1-(3-chlorophenyl)ethyl]-2-nitroaniline
CID 104835777
3-(3-methylpentan-2-ylamino)-2-nitrobenzoic acid
CID 113332068
2-[1-(2,4-dichlorophenyl)ethylamino]benzenecarbothioamide
CID 43102436
2-[1-(2-chlorophenyl)ethylamino]benzoic acid
CID 43322123
5-bromo-N-[1-(2,4-dichlorophenyl)ethyl]-2-nitroaniline
CID 65341957
3-(2-chloroanilino)-2-nitrobenzoic acid
CID 115542075
2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-5-nitrobenzonitrile
CID 9183904
2-[1-(2-nitrophenyl)ethylamino]benzoic acid
CID 43139514

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,4-dichlorophenyl)ethylamino]-2-nitrobenzoic acid?
The IUPAC name of 3-[1-(2,4-dichlorophenyl)ethylamino]-2-nitrobenzoic acid (CID 18467620) is 3-[1-(2,4-dichlorophenyl)ethylamino]-2-nitrobenzoic acid.
What is the SMILES notation for 3-[1-(2,4-dichlorophenyl)ethylamino]-2-nitrobenzoic acid?
The canonical SMILES for 3-[1-(2,4-dichlorophenyl)ethylamino]-2-nitrobenzoic acid is CC(Nc1cccc(C(=O)O)c1[N+](=O)[O-])c1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[1-(2,4-dichlorophenyl)ethylamino]-2-nitrobenzoic acid?
The InChIKey is JEOVSBXBSCUAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2N2O4/c1-8(10-6-5-9(16)7-12(10)17)18-13-4-2-3-11(15(20)21)14(13)19(22)23/h2-8,18H,1H3,(H,20,21).
What are the key properties of 3-[1-(2,4-dichlorophenyl)ethylamino]-2-nitrobenzoic acid?
3-[1-(2,4-dichlorophenyl)ethylamino]-2-nitrobenzoic acid has a molecular weight of 355.18 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,4-dichlorophenyl)ethylamino]-2-nitrobenzoic acid is sourced from PubChem (CID 18467620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).