(3-bromophenyl)-spiro[3-aza-8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-ylmethanone

C17H22BrN2O+ — CID 157100215

IUPAC(3-bromophenyl)-spiro[3-aza-8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-ylmethanone
SMILESO=C(c1cccc(Br)c1)N1CC2CCC(C1)[N+]21CCCC1
InChIInChI=1S/C17H22BrN2O/c18-14-5-3-4-13(10-14)17(21)19-11-15-6-7-16(12-19)20(15)8-1-2-9-20/h3-5,10,15-16H,1-2,6-9,11-12H2/q+1
InChIKeySEHHLCDLMHQXAH-UHFFFAOYSA-N
MW350.28 g/mol
LogP3.05
Rot. Bonds1

About (3-bromophenyl)-spiro[3-aza-8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-ylmethanone

(3-bromophenyl)-spiro[3-aza-8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-ylmethanone (PubChem CID 157100215) has the molecular formula C17H22BrN2O+ and a molecular weight of 350.28 g/mol. Its IUPAC name is (3-bromophenyl)-spiro[3-aza-8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-ylmethanone.

Molecular Properties

Compound Name(3-bromophenyl)-spiro[3-aza-8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-ylmethanone
PubChem CID157100215
Molecular FormulaC17H22BrN2O+
Molecular Weight350.28 g/mol
Exact Mass349.09
IUPAC Name(3-bromophenyl)-spiro[3-aza-8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-ylmethanone
SMILESO=C(c1cccc(Br)c1)N1CC2CCC(C1)[N+]21CCCC1
InChIInChI=1S/C17H22BrN2O/c18-14-5-3-4-13(10-14)17(21)19-11-15-6-7-16(12-19)20(15)8-1-2-9-20/h3-5,10,15-16H,1-2,6-9,11-12H2/q+1
InChIKeySEHHLCDLMHQXAH-UHFFFAOYSA-N
XLogP3.05
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.28
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[3-(bromomethyl)azetidin-1-yl]-(3-bromophenyl)methanone
CID 130531463
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CID 155557964
(3-bromophenyl)-(3-bromopyrrolidin-1-yl)methanone
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(3-aminopiperidin-1-yl)-(3-bromophenyl)methanone;hydrochloride
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[3-(bromomethyl)pyrrolidin-1-yl]-(3-bromophenyl)methanone
CID 80667449
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(3-bromophenyl)methanone
CID 49224623
(3-bromophenyl)-[(3R)-3-(methylamino)piperidin-1-yl]methanone
CID 94475878
(3-bromophenyl)-[3-(chloromethyl)piperidin-1-yl]methanone
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(3-bromophenyl)-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]methanone
CID 121092573
(3-bromophenyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 62372501
(3-bromophenyl)-(3-prop-2-enoxypiperidin-1-yl)methanone
CID 46028692
[4-(3-bromobenzoyl)piperazin-1-yl]-(3-hydroxyphenyl)methanone
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Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)-spiro[3-aza-8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-ylmethanone?
The IUPAC name of (3-bromophenyl)-spiro[3-aza-8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-ylmethanone (CID 157100215) is (3-bromophenyl)-spiro[3-aza-8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-ylmethanone.
What is the SMILES notation for (3-bromophenyl)-spiro[3-aza-8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-ylmethanone?
The canonical SMILES for (3-bromophenyl)-spiro[3-aza-8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-ylmethanone is O=C(c1cccc(Br)c1)N1CC2CCC(C1)[N+]21CCCC1.
What is the InChIKey of (3-bromophenyl)-spiro[3-aza-8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-ylmethanone?
The InChIKey is SEHHLCDLMHQXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN2O/c18-14-5-3-4-13(10-14)17(21)19-11-15-6-7-16(12-19)20(15)8-1-2-9-20/h3-5,10,15-16H,1-2,6-9,11-12H2/q+1.
What are the key properties of (3-bromophenyl)-spiro[3-aza-8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-ylmethanone?
(3-bromophenyl)-spiro[3-aza-8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-ylmethanone has a molecular weight of 350.28 g/mol, XLogP of 3.05, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)-spiro[3-aza-8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-ylmethanone is sourced from PubChem (CID 157100215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).