5-nitro-3-N-(2,4,5-trichlorophenyl)benzene-1,3-diamine

C12H8Cl3N3O2 — CID 80759726

IUPAC5-nitro-3-N-(2,4,5-trichlorophenyl)benzene-1,3-diamine
SMILESNc1cc(Nc2cc(Cl)c(Cl)cc2Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H8Cl3N3O2/c13-9-4-11(15)12(5-10(9)14)17-7-1-6(16)2-8(3-7)18(19)20/h1-5,17H,16H2
InChIKeyGXYSKROEGCENAF-UHFFFAOYSA-N
MW332.57 g/mol
LogP4.88
Rot. Bonds3

About 5-nitro-3-N-(2,4,5-trichlorophenyl)benzene-1,3-diamine

5-nitro-3-N-(2,4,5-trichlorophenyl)benzene-1,3-diamine (PubChem CID 80759726) has the molecular formula C12H8Cl3N3O2 and a molecular weight of 332.57 g/mol. Its IUPAC name is 5-nitro-3-N-(2,4,5-trichlorophenyl)benzene-1,3-diamine.

Molecular Properties

Compound Name5-nitro-3-N-(2,4,5-trichlorophenyl)benzene-1,3-diamine
PubChem CID80759726
Molecular FormulaC12H8Cl3N3O2
Molecular Weight332.57 g/mol
Exact Mass330.97
IUPAC Name5-nitro-3-N-(2,4,5-trichlorophenyl)benzene-1,3-diamine
SMILESNc1cc(Nc2cc(Cl)c(Cl)cc2Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H8Cl3N3O2/c13-9-4-11(15)12(5-10(9)14)17-7-1-6(16)2-8(3-7)18(19)20/h1-5,17H,16H2
InChIKeyGXYSKROEGCENAF-UHFFFAOYSA-N
XLogP4.88
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.57
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_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

5-nitro-3-N-(3,4,5-trifluorophenyl)benzene-1,3-diamine
CID 80824941
3-N-naphthalen-1-yl-5-nitrobenzene-1,3-diamine
CID 80768929
3-N-(3,4-difluorophenyl)-5-nitrobenzene-1,3-diamine
CID 80762616
3-N-(3-bromo-5-methylphenyl)-5-nitrobenzene-1,3-diamine
CID 107580896
3-N-[(4-chlorophenyl)methyl]-5-nitrobenzene-1,3-diamine
CID 80765251
5-nitro-1-N,3-N-bis(2,4,5-trichlorophenyl)benzene-1,3-dicarboxamide
CID 3379159
1-N-(3,5-dichlorophenyl)-4-nitrobenzene-1,2-diamine
CID 55079880
3-(3-amino-5-nitroanilino)propan-1-ol
CID 80772379
3-N-butyl-5-nitrobenzene-1,3-diamine
CID 80785572
2,6-dichloro-1-N-(2,4,5-trichlorophenyl)benzene-1,4-diamine
CID 106889857
2,6-dichloro-4-nitroaniline;molecular chlorine
CID 20849384
3-chloro-2-fluoro-N-(3-fluoro-5-nitrophenyl)aniline
CID 80752174

Frequently Asked Questions

What is the IUPAC name of 5-nitro-3-N-(2,4,5-trichlorophenyl)benzene-1,3-diamine?
The IUPAC name of 5-nitro-3-N-(2,4,5-trichlorophenyl)benzene-1,3-diamine (CID 80759726) is 5-nitro-3-N-(2,4,5-trichlorophenyl)benzene-1,3-diamine.
What is the SMILES notation for 5-nitro-3-N-(2,4,5-trichlorophenyl)benzene-1,3-diamine?
The canonical SMILES for 5-nitro-3-N-(2,4,5-trichlorophenyl)benzene-1,3-diamine is Nc1cc(Nc2cc(Cl)c(Cl)cc2Cl)cc([N+](=O)[O-])c1.
What is the InChIKey of 5-nitro-3-N-(2,4,5-trichlorophenyl)benzene-1,3-diamine?
The InChIKey is GXYSKROEGCENAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl3N3O2/c13-9-4-11(15)12(5-10(9)14)17-7-1-6(16)2-8(3-7)18(19)20/h1-5,17H,16H2.
What are the key properties of 5-nitro-3-N-(2,4,5-trichlorophenyl)benzene-1,3-diamine?
5-nitro-3-N-(2,4,5-trichlorophenyl)benzene-1,3-diamine has a molecular weight of 332.57 g/mol, XLogP of 4.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-3-N-(2,4,5-trichlorophenyl)benzene-1,3-diamine is sourced from PubChem (CID 80759726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).