8-methoxy-2,3-dihydro-1-benzoxepine-4-carbonyl chloride

C12H11ClO3 — CID 23045009

IUPAC8-methoxy-2,3-dihydro-1-benzoxepine-4-carbonyl chloride
SMILESCOc1ccc2c(c1)OCCC(C(=O)Cl)=C2
InChIInChI=1S/C12H11ClO3/c1-15-10-3-2-8-6-9(12(13)14)4-5-16-11(8)7-10/h2-3,6-7H,4-5H2,1H3
InChIKeyBFLVBPBWUBEBRG-UHFFFAOYSA-N
MW238.67 g/mol
LogP2.63
Rot. Bonds2

About 8-methoxy-2,3-dihydro-1-benzoxepine-4-carbonyl chloride

8-methoxy-2,3-dihydro-1-benzoxepine-4-carbonyl chloride (PubChem CID 23045009) has the molecular formula C12H11ClO3 and a molecular weight of 238.67 g/mol. Its IUPAC name is 8-methoxy-2,3-dihydro-1-benzoxepine-4-carbonyl chloride.

Molecular Properties

Compound Name8-methoxy-2,3-dihydro-1-benzoxepine-4-carbonyl chloride
PubChem CID23045009
Molecular FormulaC12H11ClO3
Molecular Weight238.67 g/mol
Exact Mass238.04
IUPAC Name8-methoxy-2,3-dihydro-1-benzoxepine-4-carbonyl chloride
SMILESCOc1ccc2c(c1)OCCC(C(=O)Cl)=C2
InChIInChI=1S/C12H11ClO3/c1-15-10-3-2-8-6-9(12(13)14)4-5-16-11(8)7-10/h2-3,6-7H,4-5H2,1H3
InChIKeyBFLVBPBWUBEBRG-UHFFFAOYSA-N
XLogP2.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.67
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-2,3-dihydro-1-benzoxepine-4-carbonyl chloride?
The IUPAC name of 8-methoxy-2,3-dihydro-1-benzoxepine-4-carbonyl chloride (CID 23045009) is 8-methoxy-2,3-dihydro-1-benzoxepine-4-carbonyl chloride.
What is the SMILES notation for 8-methoxy-2,3-dihydro-1-benzoxepine-4-carbonyl chloride?
The canonical SMILES for 8-methoxy-2,3-dihydro-1-benzoxepine-4-carbonyl chloride is COc1ccc2c(c1)OCCC(C(=O)Cl)=C2.
What is the InChIKey of 8-methoxy-2,3-dihydro-1-benzoxepine-4-carbonyl chloride?
The InChIKey is BFLVBPBWUBEBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClO3/c1-15-10-3-2-8-6-9(12(13)14)4-5-16-11(8)7-10/h2-3,6-7H,4-5H2,1H3.
What are the key properties of 8-methoxy-2,3-dihydro-1-benzoxepine-4-carbonyl chloride?
8-methoxy-2,3-dihydro-1-benzoxepine-4-carbonyl chloride has a molecular weight of 238.67 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-2,3-dihydro-1-benzoxepine-4-carbonyl chloride is sourced from PubChem (CID 23045009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).