2-bromo-4-(1-oxa-7-azaspiro[3.5]nonane-7-carbonyl)benzonitrile

C15H15BrN2O2 — CID 170172076

IUPAC2-bromo-4-(1-oxa-7-azaspiro[3.5]nonane-7-carbonyl)benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCC3(CCO3)CC2)cc1Br
InChIInChI=1S/C15H15BrN2O2/c16-13-9-11(1-2-12(13)10-17)14(19)18-6-3-15(4-7-18)5-8-20-15/h1-2,9H,3-8H2
InChIKeyGMPHRRHDJMIERW-UHFFFAOYSA-N
MW335.20 g/mol
LogP2.72
Rot. Bonds1

About 2-bromo-4-(1-oxa-7-azaspiro[3.5]nonane-7-carbonyl)benzonitrile

2-bromo-4-(1-oxa-7-azaspiro[3.5]nonane-7-carbonyl)benzonitrile (PubChem CID 170172076) has the molecular formula C15H15BrN2O2 and a molecular weight of 335.20 g/mol. Its IUPAC name is 2-bromo-4-(1-oxa-7-azaspiro[3.5]nonane-7-carbonyl)benzonitrile.

Molecular Properties

Compound Name2-bromo-4-(1-oxa-7-azaspiro[3.5]nonane-7-carbonyl)benzonitrile
PubChem CID170172076
Molecular FormulaC15H15BrN2O2
Molecular Weight335.20 g/mol
Exact Mass334.03
IUPAC Name2-bromo-4-(1-oxa-7-azaspiro[3.5]nonane-7-carbonyl)benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCC3(CCO3)CC2)cc1Br
InChIInChI=1S/C15H15BrN2O2/c16-13-9-11(1-2-12(13)10-17)14(19)18-6-3-15(4-7-18)5-8-20-15/h1-2,9H,3-8H2
InChIKeyGMPHRRHDJMIERW-UHFFFAOYSA-N
XLogP2.72
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.20
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-4-(4,4-difluoropiperidine-1-carbonyl)benzonitrile
CID 170172579
6-azaspiro[2.5]octan-6-yl-(3-bromo-4-methylphenyl)methanone
CID 167530654
4-[4-(dimethylamino)-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]benzonitrile
CID 133139578
4-(3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl)benzonitrile
CID 22975687
2-methyl-4-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)benzonitrile
CID 90350317
(3-bromo-4-fluorophenyl)-morpholin-4-ylmethanone
CID 46738891
6-azaspiro[2.5]octan-6-yl-(4-bromo-3-chlorophenyl)methanone
CID 167530662
(4-amino-3-methylphenyl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 78983514
(3-bromo-4-chlorophenyl)-(4,4-diethylpiperidin-1-yl)methanone
CID 107999537
1-[4-(3-bromo-4-fluorobenzoyl)piperazin-1-yl]ethanone
CID 103706279
1-[2-methyl-5-(1-oxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]imidazolidin-2-one
CID 56875042
4-[[8-(3,4-dichlorobenzoyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile
CID 66902239

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(1-oxa-7-azaspiro[3.5]nonane-7-carbonyl)benzonitrile?
The IUPAC name of 2-bromo-4-(1-oxa-7-azaspiro[3.5]nonane-7-carbonyl)benzonitrile (CID 170172076) is 2-bromo-4-(1-oxa-7-azaspiro[3.5]nonane-7-carbonyl)benzonitrile.
What is the SMILES notation for 2-bromo-4-(1-oxa-7-azaspiro[3.5]nonane-7-carbonyl)benzonitrile?
The canonical SMILES for 2-bromo-4-(1-oxa-7-azaspiro[3.5]nonane-7-carbonyl)benzonitrile is N#Cc1ccc(C(=O)N2CCC3(CCO3)CC2)cc1Br.
What is the InChIKey of 2-bromo-4-(1-oxa-7-azaspiro[3.5]nonane-7-carbonyl)benzonitrile?
The InChIKey is GMPHRRHDJMIERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O2/c16-13-9-11(1-2-12(13)10-17)14(19)18-6-3-15(4-7-18)5-8-20-15/h1-2,9H,3-8H2.
What are the key properties of 2-bromo-4-(1-oxa-7-azaspiro[3.5]nonane-7-carbonyl)benzonitrile?
2-bromo-4-(1-oxa-7-azaspiro[3.5]nonane-7-carbonyl)benzonitrile has a molecular weight of 335.20 g/mol, XLogP of 2.72, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(1-oxa-7-azaspiro[3.5]nonane-7-carbonyl)benzonitrile is sourced from PubChem (CID 170172076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).