2-chloro-7-methyl-4,5-dihydrooxepine

C7H9ClO — CID 142407262

IUPAC2-chloro-7-methyl-4,5-dihydrooxepine
SMILESCC1=CCCC=C(Cl)O1
InChIInChI=1S/C7H9ClO/c1-6-4-2-3-5-7(8)9-6/h4-5H,2-3H2,1H3
InChIKeyMVGPTZQKOJWPGK-UHFFFAOYSA-N
MW144.60 g/mol
LogP2.78
Rot. Bonds

About 2-chloro-7-methyl-4,5-dihydrooxepine

2-chloro-7-methyl-4,5-dihydrooxepine (PubChem CID 142407262) has the molecular formula C7H9ClO and a molecular weight of 144.60 g/mol. Its IUPAC name is 2-chloro-7-methyl-4,5-dihydrooxepine.

Molecular Properties

Compound Name2-chloro-7-methyl-4,5-dihydrooxepine
PubChem CID142407262
Molecular FormulaC7H9ClO
Molecular Weight144.60 g/mol
Exact Mass144.03
IUPAC Name2-chloro-7-methyl-4,5-dihydrooxepine
SMILESCC1=CCCC=C(Cl)O1
InChIInChI=1S/C7H9ClO/c1-6-4-2-3-5-7(8)9-6/h4-5H,2-3H2,1H3
InChIKeyMVGPTZQKOJWPGK-UHFFFAOYSA-N
XLogP2.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.60
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-methyl-4,5-dihydrooxepine?
The IUPAC name of 2-chloro-7-methyl-4,5-dihydrooxepine (CID 142407262) is 2-chloro-7-methyl-4,5-dihydrooxepine.
What is the SMILES notation for 2-chloro-7-methyl-4,5-dihydrooxepine?
The canonical SMILES for 2-chloro-7-methyl-4,5-dihydrooxepine is CC1=CCCC=C(Cl)O1.
What is the InChIKey of 2-chloro-7-methyl-4,5-dihydrooxepine?
The InChIKey is MVGPTZQKOJWPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClO/c1-6-4-2-3-5-7(8)9-6/h4-5H,2-3H2,1H3.
What are the key properties of 2-chloro-7-methyl-4,5-dihydrooxepine?
2-chloro-7-methyl-4,5-dihydrooxepine has a molecular weight of 144.60 g/mol, XLogP of 2.78, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-methyl-4,5-dihydrooxepine is sourced from PubChem (CID 142407262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).