1-chloro-4-methylbenzene;pentane

C12H19Cl — CID 142041532

IUPAC1-chloro-4-methylbenzene;pentane
SMILESCCCCC.Cc1ccc(Cl)cc1
InChIInChI=1S/C7H7Cl.C5H12/c1-6-2-4-7(8)5-3-6;1-3-5-4-2/h2-5H,1H3;3-5H2,1-2H3
InChIKeyQDXHQGWJUZXRAS-UHFFFAOYSA-N
MW198.74 g/mol
LogP4.84
Rot. Bonds2

About 1-chloro-4-methylbenzene;pentane

1-chloro-4-methylbenzene;pentane (PubChem CID 142041532) has the molecular formula C12H19Cl and a molecular weight of 198.74 g/mol. Its IUPAC name is 1-chloro-4-methylbenzene;pentane.

Molecular Properties

Compound Name1-chloro-4-methylbenzene;pentane
PubChem CID142041532
Molecular FormulaC12H19Cl
Molecular Weight198.74 g/mol
Exact Mass198.12
IUPAC Name1-chloro-4-methylbenzene;pentane
SMILESCCCCC.Cc1ccc(Cl)cc1
InChIInChI=1S/C7H7Cl.C5H12/c1-6-2-4-7(8)5-3-6;1-3-5-4-2/h2-5H,1H3;3-5H2,1-2H3
InChIKeyQDXHQGWJUZXRAS-UHFFFAOYSA-N
XLogP4.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.74
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-methylbenzene;pentane?
The IUPAC name of 1-chloro-4-methylbenzene;pentane (CID 142041532) is 1-chloro-4-methylbenzene;pentane.
What is the SMILES notation for 1-chloro-4-methylbenzene;pentane?
The canonical SMILES for 1-chloro-4-methylbenzene;pentane is CCCCC.Cc1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-methylbenzene;pentane?
The InChIKey is QDXHQGWJUZXRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7Cl.C5H12/c1-6-2-4-7(8)5-3-6;1-3-5-4-2/h2-5H,1H3;3-5H2,1-2H3.
What are the key properties of 1-chloro-4-methylbenzene;pentane?
1-chloro-4-methylbenzene;pentane has a molecular weight of 198.74 g/mol, XLogP of 4.84, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-methylbenzene;pentane is sourced from PubChem (CID 142041532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).