1,1,2-trichloro-N,N'-bis(2-chloro-4-nitrophenyl)ethane-1,2-diamine

C14H9Cl5N4O4 — CID 20980486

IUPAC1,1,2-trichloro-N,N'-bis(2-chloro-4-nitrophenyl)ethane-1,2-diamine
SMILESO=[N+]([O-])c1ccc(NC(Cl)C(Cl)(Cl)Nc2ccc([N+](=O)[O-])cc2Cl)c(Cl)c1
InChIInChI=1S/C14H9Cl5N4O4/c15-9-5-7(22(24)25)1-3-11(9)20-13(17)14(18,19)21-12-4-2-8(23(26)27)6-10(12)16/h1-6,13,20-21H
InChIKeyVJOFIQZHTHTMOO-UHFFFAOYSA-N
MW474.52 g/mol
LogP6.03
Rot. Bonds7

About 1,1,2-trichloro-N,N'-bis(2-chloro-4-nitrophenyl)ethane-1,2-diamine

1,1,2-trichloro-N,N'-bis(2-chloro-4-nitrophenyl)ethane-1,2-diamine (PubChem CID 20980486) has the molecular formula C14H9Cl5N4O4 and a molecular weight of 474.52 g/mol. Its IUPAC name is 1,1,2-trichloro-N,N'-bis(2-chloro-4-nitrophenyl)ethane-1,2-diamine.

Molecular Properties

Compound Name1,1,2-trichloro-N,N'-bis(2-chloro-4-nitrophenyl)ethane-1,2-diamine
PubChem CID20980486
Molecular FormulaC14H9Cl5N4O4
Molecular Weight474.52 g/mol
Exact Mass471.91
IUPAC Name1,1,2-trichloro-N,N'-bis(2-chloro-4-nitrophenyl)ethane-1,2-diamine
SMILESO=[N+]([O-])c1ccc(NC(Cl)C(Cl)(Cl)Nc2ccc([N+](=O)[O-])cc2Cl)c(Cl)c1
InChIInChI=1S/C14H9Cl5N4O4/c15-9-5-7(22(24)25)1-3-11(9)20-13(17)14(18,19)21-12-4-2-8(23(26)27)6-10(12)16/h1-6,13,20-21H
InChIKeyVJOFIQZHTHTMOO-UHFFFAOYSA-N
XLogP6.03
TPSA110.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.52
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', '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

N,2-dichloro-4-nitroaniline
CID 57242965
2-N-(2-chloro-4-nitrophenyl)propane-1,2-diamine
CID 63731096
2-chloro-N-(3-ethylpentan-2-yl)-4-nitroaniline
CID 63837104
2-chloro-N-heptan-3-yl-4-nitroaniline
CID 63944330
2-chloro-N-(1-methoxypropan-2-yl)-4-nitroaniline
CID 43078501
2-chloro-N-[1-(2,5-dichlorophenyl)ethyl]-4-nitroaniline
CID 43686191
N-but-2-ynyl-2-chloro-4-nitroaniline
CID 115869271
methyl 3-(2-chloro-4-nitroanilino)-2,2,3-trimethylbutanoate
CID 133350071
2-chloro-N-[1-(3,4-dimethylphenyl)ethyl]-4-nitroaniline
CID 43686195
2-chloro-4-nitro-N-(1-thiophen-2-ylethyl)aniline
CID 42909509
3-(2-chloro-4-nitroanilino)butanamide
CID 115647560
2-(2-chloro-4-nitroanilino)-4-methylpentanoic acid
CID 55133626

Frequently Asked Questions

What is the IUPAC name of 1,1,2-trichloro-N,N'-bis(2-chloro-4-nitrophenyl)ethane-1,2-diamine?
The IUPAC name of 1,1,2-trichloro-N,N'-bis(2-chloro-4-nitrophenyl)ethane-1,2-diamine (CID 20980486) is 1,1,2-trichloro-N,N'-bis(2-chloro-4-nitrophenyl)ethane-1,2-diamine.
What is the SMILES notation for 1,1,2-trichloro-N,N'-bis(2-chloro-4-nitrophenyl)ethane-1,2-diamine?
The canonical SMILES for 1,1,2-trichloro-N,N'-bis(2-chloro-4-nitrophenyl)ethane-1,2-diamine is O=[N+]([O-])c1ccc(NC(Cl)C(Cl)(Cl)Nc2ccc([N+](=O)[O-])cc2Cl)c(Cl)c1.
What is the InChIKey of 1,1,2-trichloro-N,N'-bis(2-chloro-4-nitrophenyl)ethane-1,2-diamine?
The InChIKey is VJOFIQZHTHTMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl5N4O4/c15-9-5-7(22(24)25)1-3-11(9)20-13(17)14(18,19)21-12-4-2-8(23(26)27)6-10(12)16/h1-6,13,20-21H.
What are the key properties of 1,1,2-trichloro-N,N'-bis(2-chloro-4-nitrophenyl)ethane-1,2-diamine?
1,1,2-trichloro-N,N'-bis(2-chloro-4-nitrophenyl)ethane-1,2-diamine has a molecular weight of 474.52 g/mol, XLogP of 6.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-trichloro-N,N'-bis(2-chloro-4-nitrophenyl)ethane-1,2-diamine is sourced from PubChem (CID 20980486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).