1,2-xylene

C56H70 — CID 173422016

IUPAC1,2-xylene
SMILESCc1ccccc1C.Cc1ccccc1C.Cc1ccccc1C.Cc1ccccc1C.Cc1ccccc1C.Cc1ccccc1C.Cc1ccccc1C
InChIInChI=1S/7C8H10/c7*1-7-5-3-4-6-8(7)2/h7*3-6H,1-2H3
InChIKeyFICMRPZPCHVFMZ-UHFFFAOYSA-N
MW743.18 g/mol
LogP16.12
Rot. Bonds

About 1,2-xylene

1,2-xylene (PubChem CID 173422016) has the molecular formula C56H70 and a molecular weight of 743.18 g/mol. Its IUPAC name is 1,2-xylene.

Molecular Properties

Compound Name1,2-xylene
PubChem CID173422016
Molecular FormulaC56H70
Molecular Weight743.18 g/mol
Exact Mass742.55
IUPAC Name1,2-xylene
SMILESCc1ccccc1C.Cc1ccccc1C.Cc1ccccc1C.Cc1ccccc1C.Cc1ccccc1C.Cc1ccccc1C.Cc1ccccc1C
InChIInChI=1S/7C8H10/c7*1-7-5-3-4-6-8(7)2/h7*3-6H,1-2H3
InChIKeyFICMRPZPCHVFMZ-UHFFFAOYSA-N
XLogP16.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.18
LogP ≤ 516.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

benzene;1,2-xylene
CID 161464493
1,2-xylene;trihydrochloride
CID 70594732
vanadium;1,2-xylene
CID 143581691
1,2-xylene;zirconium
CID 174354618
1,2-xylene;tetrahydrobromide
CID 172843014
silver;1,2-xylene
CID 158486133
azane;1,2-xylene
CID 174280305
sodium;hydride;1,2-xylene
CID 173009635
azane;1,2-xylene;hydrate
CID 158522930
CID 174747854
CID 174747854
ethane;methane;pentakis(1,2-xylene)
CID 158909718
acetylene;1,2-xylene
CID 175515922

Frequently Asked Questions

What is the IUPAC name of 1,2-xylene?
The IUPAC name of 1,2-xylene (CID 173422016) is 1,2-xylene.
What is the SMILES notation for 1,2-xylene?
The canonical SMILES for 1,2-xylene is Cc1ccccc1C.Cc1ccccc1C.Cc1ccccc1C.Cc1ccccc1C.Cc1ccccc1C.Cc1ccccc1C.Cc1ccccc1C.
What is the InChIKey of 1,2-xylene?
The InChIKey is FICMRPZPCHVFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/7C8H10/c7*1-7-5-3-4-6-8(7)2/h7*3-6H,1-2H3.
What are the key properties of 1,2-xylene?
1,2-xylene has a molecular weight of 743.18 g/mol, XLogP of 16.12, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-xylene is sourced from PubChem (CID 173422016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).