1-[[1-(bromomethyl)cyclopropyl]methyl]-5-propan-2-ylazepan-2-one

C14H24BrNO — CID 65008904

IUPAC1-[[1-(bromomethyl)cyclopropyl]methyl]-5-propan-2-ylazepan-2-one
SMILESCC(C)C1CCC(=O)N(CC2(CBr)CC2)CC1
InChIInChI=1S/C14H24BrNO/c1-11(2)12-3-4-13(17)16(8-5-12)10-14(9-15)6-7-14/h11-12H,3-10H2,1-2H3
InChIKeyRDGUKOJZLCREEA-UHFFFAOYSA-N
MW302.26 g/mol
LogP3.45
Rot. Bonds4

About 1-[[1-(bromomethyl)cyclopropyl]methyl]-5-propan-2-ylazepan-2-one

1-[[1-(bromomethyl)cyclopropyl]methyl]-5-propan-2-ylazepan-2-one (PubChem CID 65008904) has the molecular formula C14H24BrNO and a molecular weight of 302.26 g/mol. Its IUPAC name is 1-[[1-(bromomethyl)cyclopropyl]methyl]-5-propan-2-ylazepan-2-one.

Molecular Properties

Compound Name1-[[1-(bromomethyl)cyclopropyl]methyl]-5-propan-2-ylazepan-2-one
PubChem CID65008904
Molecular FormulaC14H24BrNO
Molecular Weight302.26 g/mol
Exact Mass301.10
IUPAC Name1-[[1-(bromomethyl)cyclopropyl]methyl]-5-propan-2-ylazepan-2-one
SMILESCC(C)C1CCC(=O)N(CC2(CBr)CC2)CC1
InChIInChI=1S/C14H24BrNO/c1-11(2)12-3-4-13(17)16(8-5-12)10-14(9-15)6-7-14/h11-12H,3-10H2,1-2H3
InChIKeyRDGUKOJZLCREEA-UHFFFAOYSA-N
XLogP3.45
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.26
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-(bromomethyl)oxan-4-yl]methyl]-5-tert-butylazepan-2-one
CID 65007024
1-(2-amino-2-cyclopentylethyl)-5-propan-2-ylazepan-2-one
CID 104747788
1-[[1-(bromomethyl)cyclohexyl]methyl]pyrrolidin-2-one
CID 65002084
1-[[1-(bromomethyl)cyclohexyl]methyl]azocan-2-one
CID 65001879
1-[[1-(bromomethyl)cyclohexyl]methyl]piperidin-2-one
CID 65002190
1-(2,3-dihydroxypropyl)-5-propan-2-ylazepan-2-one
CID 115773415
1-(3-bromo-2-phenylpropyl)-5-propan-2-ylazepan-2-one
CID 65014455
5-propan-2-yl-1-propylpiperidin-2-one
CID 139951370
1-[2-(chloromethyl)prop-2-enyl]-5-propan-2-ylazepan-2-one
CID 103065800
1-[(3-amino-4-bromophenyl)methyl]-5-propan-2-ylazepan-2-one
CID 115557377
1-butyl-5-propan-2-ylpiperidin-2-one
CID 139951242
1-(6-amino-5,5-dimethylhexyl)-5-propan-2-ylazepan-2-one
CID 106708421

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(bromomethyl)cyclopropyl]methyl]-5-propan-2-ylazepan-2-one?
The IUPAC name of 1-[[1-(bromomethyl)cyclopropyl]methyl]-5-propan-2-ylazepan-2-one (CID 65008904) is 1-[[1-(bromomethyl)cyclopropyl]methyl]-5-propan-2-ylazepan-2-one.
What is the SMILES notation for 1-[[1-(bromomethyl)cyclopropyl]methyl]-5-propan-2-ylazepan-2-one?
The canonical SMILES for 1-[[1-(bromomethyl)cyclopropyl]methyl]-5-propan-2-ylazepan-2-one is CC(C)C1CCC(=O)N(CC2(CBr)CC2)CC1.
What is the InChIKey of 1-[[1-(bromomethyl)cyclopropyl]methyl]-5-propan-2-ylazepan-2-one?
The InChIKey is RDGUKOJZLCREEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24BrNO/c1-11(2)12-3-4-13(17)16(8-5-12)10-14(9-15)6-7-14/h11-12H,3-10H2,1-2H3.
What are the key properties of 1-[[1-(bromomethyl)cyclopropyl]methyl]-5-propan-2-ylazepan-2-one?
1-[[1-(bromomethyl)cyclopropyl]methyl]-5-propan-2-ylazepan-2-one has a molecular weight of 302.26 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(bromomethyl)cyclopropyl]methyl]-5-propan-2-ylazepan-2-one is sourced from PubChem (CID 65008904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).