2-chloro-4,5-dimethoxyaniline;1-chloro-4,5-dimethoxy-2-nitrobenzene;dichlorotin

C16H18Cl4N2O6Sn — CID 165072358

IUPAC2-chloro-4,5-dimethoxyaniline;1-chloro-4,5-dimethoxy-2-nitrobenzene;dichlorotin
SMILESCOc1cc(Cl)c([N+](=O)[O-])cc1OC.COc1cc(N)c(Cl)cc1OC.Cl[Sn]Cl
InChIInChI=1S/C8H8ClNO4.C8H10ClNO2.2ClH.Sn/c1-13-7-3-5(9)6(10(11)12)4-8(7)14-2;1-11-7-3-5(9)6(10)4-8(7)12-2;;;/h3-4H,1-2H3;3-4H,10H2,1-2H3;2*1H;/q;;;;+2/p-2
InChIKeySZCSORLFLCZCFX-UHFFFAOYSA-L
MW594.85 g/mol
LogP5.20
Rot. Bonds5

About 2-chloro-4,5-dimethoxyaniline;1-chloro-4,5-dimethoxy-2-nitrobenzene;dichlorotin

2-chloro-4,5-dimethoxyaniline;1-chloro-4,5-dimethoxy-2-nitrobenzene;dichlorotin (PubChem CID 165072358) has the molecular formula C16H18Cl4N2O6Sn and a molecular weight of 594.85 g/mol. Its IUPAC name is 2-chloro-4,5-dimethoxyaniline;1-chloro-4,5-dimethoxy-2-nitrobenzene;dichlorotin.

Molecular Properties

Compound Name2-chloro-4,5-dimethoxyaniline;1-chloro-4,5-dimethoxy-2-nitrobenzene;dichlorotin
PubChem CID165072358
Molecular FormulaC16H18Cl4N2O6Sn
Molecular Weight594.85 g/mol
Exact Mass593.89
IUPAC Name2-chloro-4,5-dimethoxyaniline;1-chloro-4,5-dimethoxy-2-nitrobenzene;dichlorotin
SMILESCOc1cc(Cl)c([N+](=O)[O-])cc1OC.COc1cc(N)c(Cl)cc1OC.Cl[Sn]Cl
InChIInChI=1S/C8H8ClNO4.C8H10ClNO2.2ClH.Sn/c1-13-7-3-5(9)6(10(11)12)4-8(7)14-2;1-11-7-3-5(9)6(10)4-8(7)12-2;;;/h3-4H,1-2H3;3-4H,10H2,1-2H3;2*1H;/q;;;;+2/p-2
InChIKeySZCSORLFLCZCFX-UHFFFAOYSA-L
XLogP5.20
TPSA106.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.85
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

1-bromo-4-chloro-2-methoxy-5-nitrobenzene
CID 126419830
1-chloro-2,5-dimethoxy-4-nitrobenzene;methanol
CID 174813767
5-chloro-2-methoxy-4-nitrobenzonitrile
CID 154102599
5-bromo-4-methyl-2-nitroaniline;5-chloro-2-methoxy-4-nitroaniline
CID 87659403
(4,5-dimethoxy-2-nitrophenyl)hydrazine
CID 11435818
1,4-dichloro-2-(2,5-dichloro-4-nitrophenoxy)-5-nitrobenzene
CID 57162217
5-chloro-4-nitro-2-prop-2-enoxyaniline
CID 21075374
5-chloro-2-methoxy-4-methylaniline;4-chloro-5-methyl-2-nitrophenol
CID 160662548
1-chloro-2-methoxy-4-nitro-5-prop-2-enoxybenzene
CID 71300245
ethane;2-methoxy-4-methyl-5-nitroaniline
CID 145393912
sodium 4-amino-5-chloro-2-methoxybenzoate
CID 24820370
(2,5-dichloro-4-nitrophenoxy)-trimethylsilane
CID 167719977

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4,5-dimethoxyaniline;1-chloro-4,5-dimethoxy-2-nitrobenzene;dichlorotin?
The IUPAC name of 2-chloro-4,5-dimethoxyaniline;1-chloro-4,5-dimethoxy-2-nitrobenzene;dichlorotin (CID 165072358) is 2-chloro-4,5-dimethoxyaniline;1-chloro-4,5-dimethoxy-2-nitrobenzene;dichlorotin.
What is the SMILES notation for 2-chloro-4,5-dimethoxyaniline;1-chloro-4,5-dimethoxy-2-nitrobenzene;dichlorotin?
The canonical SMILES for 2-chloro-4,5-dimethoxyaniline;1-chloro-4,5-dimethoxy-2-nitrobenzene;dichlorotin is COc1cc(Cl)c([N+](=O)[O-])cc1OC.COc1cc(N)c(Cl)cc1OC.Cl[Sn]Cl.
What is the InChIKey of 2-chloro-4,5-dimethoxyaniline;1-chloro-4,5-dimethoxy-2-nitrobenzene;dichlorotin?
The InChIKey is SZCSORLFLCZCFX-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H8ClNO4.C8H10ClNO2.2ClH.Sn/c1-13-7-3-5(9)6(10(11)12)4-8(7)14-2;1-11-7-3-5(9)6(10)4-8(7)12-2;;;/h3-4H,1-2H3;3-4H,10H2,1-2H3;2*1H;/q;;;;+2/p-2.
What are the key properties of 2-chloro-4,5-dimethoxyaniline;1-chloro-4,5-dimethoxy-2-nitrobenzene;dichlorotin?
2-chloro-4,5-dimethoxyaniline;1-chloro-4,5-dimethoxy-2-nitrobenzene;dichlorotin has a molecular weight of 594.85 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4,5-dimethoxyaniline;1-chloro-4,5-dimethoxy-2-nitrobenzene;dichlorotin is sourced from PubChem (CID 165072358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).