1-chloro-2-methylbutane

C5H11Cl — CID 12015

IUPAC1-chloro-2-methylbutane
SMILESCCC(C)CCl
InChIInChI=1S/C5H11Cl/c1-3-5(2)4-6/h5H,3-4H2,1-2H3
InChIKeyIWAKWOFEHSYKSI-UHFFFAOYSA-N
MW106.60 g/mol
LogP2.27
Rot. Bonds2

About 1-chloro-2-methylbutane

1-chloro-2-methylbutane (PubChem CID 12015) has the molecular formula C5H11Cl and a molecular weight of 106.60 g/mol. Its IUPAC name is 1-chloro-2-methylbutane.

Molecular Properties

Compound Name1-chloro-2-methylbutane
PubChem CID12015
Molecular FormulaC5H11Cl
Molecular Weight106.60 g/mol
Exact Mass106.05
IUPAC Name1-chloro-2-methylbutane
SMILESCCC(C)CCl
InChIInChI=1S/C5H11Cl/c1-3-5(2)4-6/h5H,3-4H2,1-2H3
InChIKeyIWAKWOFEHSYKSI-UHFFFAOYSA-N
XLogP2.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500106.60
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-methylbutane?
The IUPAC name of 1-chloro-2-methylbutane (CID 12015) is 1-chloro-2-methylbutane.
What is the SMILES notation for 1-chloro-2-methylbutane?
The canonical SMILES for 1-chloro-2-methylbutane is CCC(C)CCl.
What is the InChIKey of 1-chloro-2-methylbutane?
The InChIKey is IWAKWOFEHSYKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11Cl/c1-3-5(2)4-6/h5H,3-4H2,1-2H3.
What are the key properties of 1-chloro-2-methylbutane?
1-chloro-2-methylbutane has a molecular weight of 106.60 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-methylbutane is sourced from PubChem (CID 12015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).