2-chloro-1-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)propan-1-one

C14H17ClO2 — CID 82245104

IUPAC2-chloro-1-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)propan-1-one
SMILESCc1cc2c(c(C(=O)C(C)Cl)c1)OCCCC2
InChIInChI=1S/C14H17ClO2/c1-9-7-11-5-3-4-6-17-14(11)12(8-9)13(16)10(2)15/h7-8,10H,3-6H2,1-2H3
InChIKeyMZJOHMCEDHMFOA-UHFFFAOYSA-N
MW252.74 g/mol
LogP3.52
Rot. Bonds2

About 2-chloro-1-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)propan-1-one

2-chloro-1-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)propan-1-one (PubChem CID 82245104) has the molecular formula C14H17ClO2 and a molecular weight of 252.74 g/mol. Its IUPAC name is 2-chloro-1-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)propan-1-one.

Molecular Properties

Compound Name2-chloro-1-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)propan-1-one
PubChem CID82245104
Molecular FormulaC14H17ClO2
Molecular Weight252.74 g/mol
Exact Mass252.09
IUPAC Name2-chloro-1-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)propan-1-one
SMILESCc1cc2c(c(C(=O)C(C)Cl)c1)OCCCC2
InChIInChI=1S/C14H17ClO2/c1-9-7-11-5-3-4-6-17-14(11)12(8-9)13(16)10(2)15/h7-8,10H,3-6H2,1-2H3
InChIKeyMZJOHMCEDHMFOA-UHFFFAOYSA-N
XLogP3.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.74
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-chloro-1-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)propan-1-one?
The IUPAC name of 2-chloro-1-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)propan-1-one (CID 82245104) is 2-chloro-1-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)propan-1-one.
What is the SMILES notation for 2-chloro-1-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)propan-1-one?
The canonical SMILES for 2-chloro-1-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)propan-1-one is Cc1cc2c(c(C(=O)C(C)Cl)c1)OCCCC2.
What is the InChIKey of 2-chloro-1-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)propan-1-one?
The InChIKey is MZJOHMCEDHMFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO2/c1-9-7-11-5-3-4-6-17-14(11)12(8-9)13(16)10(2)15/h7-8,10H,3-6H2,1-2H3.
What are the key properties of 2-chloro-1-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)propan-1-one?
2-chloro-1-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)propan-1-one has a molecular weight of 252.74 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)propan-1-one is sourced from PubChem (CID 82245104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).