4-[[1-(bromomethyl)cyclopropyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one

C14H16BrNO2 — CID 104525182

IUPAC4-[[1-(bromomethyl)cyclopropyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESO=C1c2ccccc2OCCN1CC1(CBr)CC1
InChIInChI=1S/C14H16BrNO2/c15-9-14(5-6-14)10-16-7-8-18-12-4-2-1-3-11(12)13(16)17/h1-4H,5-10H2
InChIKeyDBOFPGBURVSUFC-UHFFFAOYSA-N
MW310.19 g/mol
LogP2.70
Rot. Bonds3

About 4-[[1-(bromomethyl)cyclopropyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one

4-[[1-(bromomethyl)cyclopropyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 104525182) has the molecular formula C14H16BrNO2 and a molecular weight of 310.19 g/mol. Its IUPAC name is 4-[[1-(bromomethyl)cyclopropyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name4-[[1-(bromomethyl)cyclopropyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID104525182
Molecular FormulaC14H16BrNO2
Molecular Weight310.19 g/mol
Exact Mass309.04
IUPAC Name4-[[1-(bromomethyl)cyclopropyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESO=C1c2ccccc2OCCN1CC1(CBr)CC1
InChIInChI=1S/C14H16BrNO2/c15-9-14(5-6-14)10-16-7-8-18-12-4-2-1-3-11(12)13(16)17/h1-4H,5-10H2
InChIKeyDBOFPGBURVSUFC-UHFFFAOYSA-N
XLogP2.70
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 52.70
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 4-[[1-(bromomethyl)cyclopropyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 4-[[1-(bromomethyl)cyclopropyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one (CID 104525182) is 4-[[1-(bromomethyl)cyclopropyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 4-[[1-(bromomethyl)cyclopropyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 4-[[1-(bromomethyl)cyclopropyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one is O=C1c2ccccc2OCCN1CC1(CBr)CC1.
What is the InChIKey of 4-[[1-(bromomethyl)cyclopropyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is DBOFPGBURVSUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO2/c15-9-14(5-6-14)10-16-7-8-18-12-4-2-1-3-11(12)13(16)17/h1-4H,5-10H2.
What are the key properties of 4-[[1-(bromomethyl)cyclopropyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
4-[[1-(bromomethyl)cyclopropyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 310.19 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(bromomethyl)cyclopropyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 104525182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).