2-[N-(3-chloroanilino)-C-(4-chloro-3-nitrophenyl)carbonimidoyl]benzoic acid

C20H13Cl2N3O4 — CID 3925943

IUPAC2-[N-(3-chloroanilino)-C-(4-chloro-3-nitrophenyl)carbonimidoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=NNc1cccc(Cl)c1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C20H13Cl2N3O4/c21-13-4-3-5-14(11-13)23-24-19(15-6-1-2-7-16(15)20(26)27)12-8-9-17(22)18(10-12)25(28)29/h1-11,23H,(H,26,27)
InChIKeySIBZYMXOYFAVTC-UHFFFAOYSA-N
MW430.25 g/mol
LogP5.46
Rot. Bonds6

About 2-[N-(3-chloroanilino)-C-(4-chloro-3-nitrophenyl)carbonimidoyl]benzoic acid

2-[N-(3-chloroanilino)-C-(4-chloro-3-nitrophenyl)carbonimidoyl]benzoic acid (PubChem CID 3925943) has the molecular formula C20H13Cl2N3O4 and a molecular weight of 430.25 g/mol. Its IUPAC name is 2-[N-(3-chloroanilino)-C-(4-chloro-3-nitrophenyl)carbonimidoyl]benzoic acid.

Molecular Properties

Compound Name2-[N-(3-chloroanilino)-C-(4-chloro-3-nitrophenyl)carbonimidoyl]benzoic acid
PubChem CID3925943
Molecular FormulaC20H13Cl2N3O4
Molecular Weight430.25 g/mol
Exact Mass429.03
IUPAC Name2-[N-(3-chloroanilino)-C-(4-chloro-3-nitrophenyl)carbonimidoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=NNc1cccc(Cl)c1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C20H13Cl2N3O4/c21-13-4-3-5-14(11-13)23-24-19(15-6-1-2-7-16(15)20(26)27)12-8-9-17(22)18(10-12)25(28)29/h1-11,23H,(H,26,27)
InChIKeySIBZYMXOYFAVTC-UHFFFAOYSA-N
XLogP5.46
TPSA104.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.25
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

3-chloro-N-[(4-chloro-3-nitrophenyl)methylideneamino]aniline
CID 84924393
3-[2-[(4-chloro-3-nitrophenyl)methylidene]hydrazinyl]benzoic acid
CID 78596969
2-chloro-N-[(Z)-1-(4-chloro-3-nitrophenyl)ethylideneamino]benzamide
CID 7937156
4-chloro-N-[3-[(2-methylbenzoyl)amino]phenyl]-3-nitrobenzamide
CID 1365570
4-chloro-3-nitrobenzamide;4-chloro-3-nitrobenzoic acid
CID 162263157
N-(3-chloro-4-fluorophenyl)-2-(4-chloro-3-nitrobenzoyl)benzamide
CID 18271698
2-chloro-5-[2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]benzoic acid
CID 4300959
5-[(3-chlorophenyl)methylamino]-2-nitrobenzoic acid
CID 45444222
(2Z)-2-[(3-chlorophenyl)hydrazinylidene]-1,2-diphenylethanone
CID 6172850
4-chloro-3-nitro-N-[(1R)-1-phenylethyl]benzamide
CID 721213
3-[[(4-chloro-3-nitrobenzoyl)amino]methyl]benzoic acid
CID 108745366
4-chloro-N-[4-[(4-chloro-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3385281

Frequently Asked Questions

What is the IUPAC name of 2-[N-(3-chloroanilino)-C-(4-chloro-3-nitrophenyl)carbonimidoyl]benzoic acid?
The IUPAC name of 2-[N-(3-chloroanilino)-C-(4-chloro-3-nitrophenyl)carbonimidoyl]benzoic acid (CID 3925943) is 2-[N-(3-chloroanilino)-C-(4-chloro-3-nitrophenyl)carbonimidoyl]benzoic acid.
What is the SMILES notation for 2-[N-(3-chloroanilino)-C-(4-chloro-3-nitrophenyl)carbonimidoyl]benzoic acid?
The canonical SMILES for 2-[N-(3-chloroanilino)-C-(4-chloro-3-nitrophenyl)carbonimidoyl]benzoic acid is O=C(O)c1ccccc1C(=NNc1cccc(Cl)c1)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[N-(3-chloroanilino)-C-(4-chloro-3-nitrophenyl)carbonimidoyl]benzoic acid?
The InChIKey is SIBZYMXOYFAVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2N3O4/c21-13-4-3-5-14(11-13)23-24-19(15-6-1-2-7-16(15)20(26)27)12-8-9-17(22)18(10-12)25(28)29/h1-11,23H,(H,26,27).
What are the key properties of 2-[N-(3-chloroanilino)-C-(4-chloro-3-nitrophenyl)carbonimidoyl]benzoic acid?
2-[N-(3-chloroanilino)-C-(4-chloro-3-nitrophenyl)carbonimidoyl]benzoic acid has a molecular weight of 430.25 g/mol, XLogP of 5.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(3-chloroanilino)-C-(4-chloro-3-nitrophenyl)carbonimidoyl]benzoic acid is sourced from PubChem (CID 3925943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).