N-[(2-bromocyclopentyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C15H18BrNO3 — CID 114313884

IUPACN-[(2-bromocyclopentyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(NCC1CCCC1Br)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H18BrNO3/c16-12-3-1-2-11(12)9-17-15(18)10-4-5-13-14(8-10)20-7-6-19-13/h4-5,8,11-12H,1-3,6-7,9H2,(H,17,18)
InChIKeyHVBALFQAOFVBPT-UHFFFAOYSA-N
MW340.22 g/mol
LogP2.75
Rot. Bonds3

About N-[(2-bromocyclopentyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[(2-bromocyclopentyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 114313884) has the molecular formula C15H18BrNO3 and a molecular weight of 340.22 g/mol. Its IUPAC name is N-[(2-bromocyclopentyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[(2-bromocyclopentyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID114313884
Molecular FormulaC15H18BrNO3
Molecular Weight340.22 g/mol
Exact Mass339.05
IUPAC NameN-[(2-bromocyclopentyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(NCC1CCCC1Br)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H18BrNO3/c16-12-3-1-2-11(12)9-17-15(18)10-4-5-13-14(8-10)20-7-6-19-13/h4-5,8,11-12H,1-3,6-7,9H2,(H,17,18)
InChIKeyHVBALFQAOFVBPT-UHFFFAOYSA-N
XLogP2.75
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-bromocyclopentyl)methyl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 113275372
N-(cyclopentylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 39212067
N-[[2-(bromomethyl)cyclohexyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 114317356
N-[(2-bromocyclopentyl)methyl]-3-chloro-4-iodobenzamide
CID 103212533
N-[[2-(4-methylphenyl)oxan-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 136528888
4-bromo-N-[(2-bromocyclopentyl)methyl]-3-fluorobenzamide
CID 113275433
N-[(4-hydroxypyrrolidin-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 120943158
4-bromo-N-[(2-bromocyclohexyl)methyl]benzamide
CID 113275135
N-[(2-bromocyclohexyl)methyl]-4-iodobenzamide
CID 114312139
N-[(2-bromocyclopentyl)methyl]pyridine-4-carboxamide
CID 114313873
N-[(2-bromocyclopentyl)methyl]-5-methylfuran-3-carboxamide
CID 114823305
N-[(2-bromocyclopentyl)methyl]-3-nitrobenzamide
CID 114313737

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromocyclopentyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[(2-bromocyclopentyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 114313884) is N-[(2-bromocyclopentyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[(2-bromocyclopentyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[(2-bromocyclopentyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is O=C(NCC1CCCC1Br)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(2-bromocyclopentyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is HVBALFQAOFVBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO3/c16-12-3-1-2-11(12)9-17-15(18)10-4-5-13-14(8-10)20-7-6-19-13/h4-5,8,11-12H,1-3,6-7,9H2,(H,17,18).
What are the key properties of N-[(2-bromocyclopentyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[(2-bromocyclopentyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 340.22 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromocyclopentyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 114313884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).