(3-bromo-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)-phenylmethanone

C14H15BrN2O2 — CID 91407639

IUPAC(3-bromo-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)-phenylmethanone
SMILESO=C(c1ccccc1)N1CCC2(C=C(Br)NO2)CC1
InChIInChI=1S/C14H15BrN2O2/c15-12-10-14(19-16-12)6-8-17(9-7-14)13(18)11-4-2-1-3-5-11/h1-5,10,16H,6-9H2
InChIKeyYMKBGPOROFIPQR-UHFFFAOYSA-N
MW323.19 g/mol
LogP2.43
Rot. Bonds1

About (3-bromo-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)-phenylmethanone

(3-bromo-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)-phenylmethanone (PubChem CID 91407639) has the molecular formula C14H15BrN2O2 and a molecular weight of 323.19 g/mol. Its IUPAC name is (3-bromo-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)-phenylmethanone.

Molecular Properties

Compound Name(3-bromo-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)-phenylmethanone
PubChem CID91407639
Molecular FormulaC14H15BrN2O2
Molecular Weight323.19 g/mol
Exact Mass322.03
IUPAC Name(3-bromo-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)-phenylmethanone
SMILESO=C(c1ccccc1)N1CCC2(C=C(Br)NO2)CC1
InChIInChI=1S/C14H15BrN2O2/c15-12-10-14(19-16-12)6-8-17(9-7-14)13(18)11-4-2-1-3-5-11/h1-5,10,16H,6-9H2
InChIKeyYMKBGPOROFIPQR-UHFFFAOYSA-N
XLogP2.43
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

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2-(1-benzoylpiperidin-4-yl)-N-hydroxyacetamide
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4-(4-benzoylpiperazin-1-yl)-N-hydroxybutanamide
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1-benzoyl-N-hydroxypiperidine-4-carboxamide
CID 54586003
3-[(5-Bromo-2-oxo-1(2H)-pyridinyl)methyl]benzamide
CID 47027736
(3-Methyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)-phenylmethanone
CID 134797168
1-Benzoyl-4-bromopiperidine
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4-[[4-(Cyclopentene-1-carbonyl)piperazin-1-yl]methyl]benzamide
CID 75380451

Frequently Asked Questions

What is the IUPAC name of (3-bromo-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)-phenylmethanone?
The IUPAC name of (3-bromo-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)-phenylmethanone (CID 91407639) is (3-bromo-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)-phenylmethanone.
What is the SMILES notation for (3-bromo-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)-phenylmethanone?
The canonical SMILES for (3-bromo-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)-phenylmethanone is O=C(c1ccccc1)N1CCC2(C=C(Br)NO2)CC1.
What is the InChIKey of (3-bromo-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)-phenylmethanone?
The InChIKey is YMKBGPOROFIPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2/c15-12-10-14(19-16-12)6-8-17(9-7-14)13(18)11-4-2-1-3-5-11/h1-5,10,16H,6-9H2.
What are the key properties of (3-bromo-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)-phenylmethanone?
(3-bromo-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)-phenylmethanone has a molecular weight of 323.19 g/mol, XLogP of 2.43, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)-phenylmethanone is sourced from PubChem (CID 91407639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).