1,2,3,4,5-pentachloro-6-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene

C7H3Cl5O — CID 129318206

IUPAC1,2,3,4,5-pentachloro-6-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene
SMILESCO[13c]1[13c](Cl)[13c](Cl)[13c](Cl)[13c](Cl)[13c]1Cl
InChIInChI=1S/C7H3Cl5O/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h1H3/i2+1,3+1,4+1,5+1,6+1,7+1
InChIKeyBBABSCYTNHOKOG-WBJZHHNVSA-N
MW286.32 g/mol
LogP4.96
Rot. Bonds1

About 1,2,3,4,5-pentachloro-6-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene

1,2,3,4,5-pentachloro-6-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene (PubChem CID 129318206) has the molecular formula C7H3Cl5O and a molecular weight of 286.32 g/mol. Its IUPAC name is 1,2,3,4,5-pentachloro-6-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene.

Molecular Properties

Compound Name1,2,3,4,5-pentachloro-6-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene
PubChem CID129318206
Molecular FormulaC7H3Cl5O
Molecular Weight286.32 g/mol
Exact Mass283.88
IUPAC Name1,2,3,4,5-pentachloro-6-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene
SMILESCO[13c]1[13c](Cl)[13c](Cl)[13c](Cl)[13c](Cl)[13c]1Cl
InChIInChI=1S/C7H3Cl5O/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h1H3/i2+1,3+1,4+1,5+1,6+1,7+1
InChIKeyBBABSCYTNHOKOG-WBJZHHNVSA-N
XLogP4.96
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1,2,4,5-tetrachloro-3-iodo-6-methoxybenzene
CID 86035414
1-bromo-2,3,5,6-tetrachloro-4-methoxybenzene
CID 91748514
1,2-dichloro-3,4,5-trimethoxy-6-methylbenzene
CID 173127385
1,2-dichloro-3,4,5-trifluoro-6-methoxybenzene
CID 130926131
methane;1,2,4,5-tetrachloro-3,6-dimethoxybenzene;1,2,4,5-tetrachloro-3,6-dimethylbenzene;1,2,4,5-tetrachloro-3-methoxy-6-(2,3,5,6-tetrachloro-4-methoxyphenoxy)benzene;1,2,4,5-tetrachloro-3-methoxy-6-(2,3,5,6-tetrachloro-4-methoxyphenyl)benzene;1,2,4,5-tetrachloro-3-methyl-6-(2,3,5,6-tetrachloro-4-methylphenyl)benzene
CID 161453587
1,2,4-trichloro-3,6-dimethoxy-5-nitrobenzene
CID 625283
CID 152785623
CID 152785623
1,2-dichloro-3,4,6-trifluoro-5-methoxybenzene
CID 71389282
(2,3,4,5,6-pentachlorophenyl) hypochlorite
CID 19035248
1,3-dichloro-2-ethyl-4,5,6-trimethoxybenzene
CID 134197646
2,4-dichloro-3,5-dimethoxyphenol
CID 154103285
4-chloro-1,2,3-trimethoxy-5-methylbenzene;ethane
CID 145244698

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentachloro-6-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene?
The IUPAC name of 1,2,3,4,5-pentachloro-6-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene (CID 129318206) is 1,2,3,4,5-pentachloro-6-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene.
What is the SMILES notation for 1,2,3,4,5-pentachloro-6-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene?
The canonical SMILES for 1,2,3,4,5-pentachloro-6-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene is CO[13c]1[13c](Cl)[13c](Cl)[13c](Cl)[13c](Cl)[13c]1Cl.
What is the InChIKey of 1,2,3,4,5-pentachloro-6-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene?
The InChIKey is BBABSCYTNHOKOG-WBJZHHNVSA-N. The full InChI is InChI=1S/C7H3Cl5O/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h1H3/i2+1,3+1,4+1,5+1,6+1,7+1.
What are the key properties of 1,2,3,4,5-pentachloro-6-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene?
1,2,3,4,5-pentachloro-6-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene has a molecular weight of 286.32 g/mol, XLogP of 4.96, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentachloro-6-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene is sourced from PubChem (CID 129318206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).