2-chloropropane;methyl acetate

C6H13ClO2 — CID 157293612

IUPAC2-chloropropane;methyl acetate
SMILESCC(C)Cl.COC(C)=O
InChIInChI=1S/C3H7Cl.C3H6O2/c1-3(2)4;1-3(4)5-2/h3H,1-2H3;1-2H3
InChIKeyBBBVZSXYOQWWRZ-UHFFFAOYSA-N
MW152.62 g/mol
LogP1.81
Rot. Bonds

About 2-chloropropane;methyl acetate

2-chloropropane;methyl acetate (PubChem CID 157293612) has the molecular formula C6H13ClO2 and a molecular weight of 152.62 g/mol. Its IUPAC name is 2-chloropropane;methyl acetate.

Molecular Properties

Compound Name2-chloropropane;methyl acetate
PubChem CID157293612
Molecular FormulaC6H13ClO2
Molecular Weight152.62 g/mol
Exact Mass152.06
IUPAC Name2-chloropropane;methyl acetate
SMILESCC(C)Cl.COC(C)=O
InChIInChI=1S/C3H7Cl.C3H6O2/c1-3(2)4;1-3(4)5-2/h3H,1-2H3;1-2H3
InChIKeyBBBVZSXYOQWWRZ-UHFFFAOYSA-N
XLogP1.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.62
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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bismuthane;methyl acetate
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copper;methyl acetate
CID 174340034
methane;methyl acetate
CID 158871569
CID 159985177
CID 159985177
deuteride;methyl acetate;hydrate
CID 160772266
methanol;methyl acetate;2-methylpropan-1-ol
CID 87865598
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CID 174971510

Frequently Asked Questions

What is the IUPAC name of 2-chloropropane;methyl acetate?
The IUPAC name of 2-chloropropane;methyl acetate (CID 157293612) is 2-chloropropane;methyl acetate.
What is the SMILES notation for 2-chloropropane;methyl acetate?
The canonical SMILES for 2-chloropropane;methyl acetate is CC(C)Cl.COC(C)=O.
What is the InChIKey of 2-chloropropane;methyl acetate?
The InChIKey is BBBVZSXYOQWWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7Cl.C3H6O2/c1-3(2)4;1-3(4)5-2/h3H,1-2H3;1-2H3.
What are the key properties of 2-chloropropane;methyl acetate?
2-chloropropane;methyl acetate has a molecular weight of 152.62 g/mol, XLogP of 1.81, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloropropane;methyl acetate is sourced from PubChem (CID 157293612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).