2-[(1'S,2'R,3'R,4'R,5'S,6'S,7'R,8'R)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,4.03,8.05,7]nonane]-4'-yl]acetonitrile

C13H12BrNO2 — CID 99945924

IUPAC2-[(1'S,2'R,3'R,4'R,5'S,6'S,7'R,8'R)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,4.03,8.05,7]nonane]-4'-yl]acetonitrile
SMILESN#CC[C@@]12[C@@H]3[C@H]4[C@H]5[C@H]1[C@H]5[C@](Br)([C@H]32)C41OCCO1
InChIInChI=1S/C13H12BrNO2/c14-12-7-5-6(7)11(1-2-15)9(10(11)12)8(5)13(12)16-3-4-17-13/h5-10H,1,3-4H2/t5-,6-,7-,8+,9+,10+,11-,12-/m0/s1
InChIKeyYDPFGDILYCLPCM-WSCRXDJUSA-N
MW294.15 g/mol
LogP1.53
Rot. Bonds1

About 2-[(1'S,2'R,3'R,4'R,5'S,6'S,7'R,8'R)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,4.03,8.05,7]nonane]-4'-yl]acetonitrile

2-[(1'S,2'R,3'R,4'R,5'S,6'S,7'R,8'R)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,4.03,8.05,7]nonane]-4'-yl]acetonitrile (PubChem CID 99945924) has the molecular formula C13H12BrNO2 and a molecular weight of 294.15 g/mol. Its IUPAC name is 2-[(1'S,2'R,3'R,4'R,5'S,6'S,7'R,8'R)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,4.03,8.05,7]nonane]-4'-yl]acetonitrile.

Molecular Properties

Compound Name2-[(1'S,2'R,3'R,4'R,5'S,6'S,7'R,8'R)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,4.03,8.05,7]nonane]-4'-yl]acetonitrile
PubChem CID99945924
Molecular FormulaC13H12BrNO2
Molecular Weight294.15 g/mol
Exact Mass293.01
IUPAC Name2-[(1'S,2'R,3'R,4'R,5'S,6'S,7'R,8'R)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,4.03,8.05,7]nonane]-4'-yl]acetonitrile
SMILESN#CC[C@@]12[C@@H]3[C@H]4[C@H]5[C@H]1[C@H]5[C@](Br)([C@H]32)C41OCCO1
InChIInChI=1S/C13H12BrNO2/c14-12-7-5-6(7)11(1-2-15)9(10(11)12)8(5)13(12)16-3-4-17-13/h5-10H,1,3-4H2/t5-,6-,7-,8+,9+,10+,11-,12-/m0/s1
InChIKeyYDPFGDILYCLPCM-WSCRXDJUSA-N
XLogP1.53
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.15
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(1'S,2'R,3'R,4'R,5'S,6'S,7'R,8'R)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,4.03,8.05,7]nonane]-4'-yl]acetonitrile with MolForge

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Related Compounds

(1'S,2'R,3'R,4'S,5'R,6'R,7'R,8'S)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,4.03,8.05,7]nonane]-4'-carboxylic acid
CID 124725067
CID 129431522
CID 129431522
1,3-bis[(1'S,2'S,3'R,4'S,5'R,6'S,7'R,8'S)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,4.03,8.05,7]nonane]-4'-yl]urea
CID 124836928
(1S)-1-[(1'S,2'R,3'S,4'S,5'R,6'S,7'S,8'R)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,4.03,8.05,7]nonane]-4'-yl]ethanol
CID 98271301
(1R)-1-[(1'S,2'R,3'S,4'S,5'R,6'S,7'S,8'R)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,4.03,8.05,7]nonane]-4'-yl]ethanol
CID 98271302
(2'S,3'R,6'R,7'S)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]-4'-carboxylic acid
CID 7095920
CID 124836858
CID 124836858
CID 98480064
CID 98480064
(2'R,3'S,6'S,7'S)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]-4'-carboxylic acid
CID 98509723
(2'S,3'R,6'S,7'R)-4'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]
CID 98554868
2-(4-aminooxan-4-yl)acetonitrile;hydrochloride
CID 172915698
(1'S,2'S,3'S,4'R,5'S,7'S,8'R,9'R)-5',9'-dibromospiro[1,3-dioxolane-2,6'-pentacyclo[5.4.0.02,5.03,9.04,8]undecane]-10'-one
CID 124836629

Frequently Asked Questions

What is the IUPAC name of 2-[(1'S,2'R,3'R,4'R,5'S,6'S,7'R,8'R)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,4.03,8.05,7]nonane]-4'-yl]acetonitrile?
The IUPAC name of 2-[(1'S,2'R,3'R,4'R,5'S,6'S,7'R,8'R)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,4.03,8.05,7]nonane]-4'-yl]acetonitrile (CID 99945924) is 2-[(1'S,2'R,3'R,4'R,5'S,6'S,7'R,8'R)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,4.03,8.05,7]nonane]-4'-yl]acetonitrile.
What is the SMILES notation for 2-[(1'S,2'R,3'R,4'R,5'S,6'S,7'R,8'R)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,4.03,8.05,7]nonane]-4'-yl]acetonitrile?
The canonical SMILES for 2-[(1'S,2'R,3'R,4'R,5'S,6'S,7'R,8'R)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,4.03,8.05,7]nonane]-4'-yl]acetonitrile is N#CC[C@@]12[C@@H]3[C@H]4[C@H]5[C@H]1[C@H]5[C@](Br)([C@H]32)C41OCCO1.
What is the InChIKey of 2-[(1'S,2'R,3'R,4'R,5'S,6'S,7'R,8'R)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,4.03,8.05,7]nonane]-4'-yl]acetonitrile?
The InChIKey is YDPFGDILYCLPCM-WSCRXDJUSA-N. The full InChI is InChI=1S/C13H12BrNO2/c14-12-7-5-6(7)11(1-2-15)9(10(11)12)8(5)13(12)16-3-4-17-13/h5-10H,1,3-4H2/t5-,6-,7-,8+,9+,10+,11-,12-/m0/s1.
What are the key properties of 2-[(1'S,2'R,3'R,4'R,5'S,6'S,7'R,8'R)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,4.03,8.05,7]nonane]-4'-yl]acetonitrile?
2-[(1'S,2'R,3'R,4'R,5'S,6'S,7'R,8'R)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,4.03,8.05,7]nonane]-4'-yl]acetonitrile has a molecular weight of 294.15 g/mol, XLogP of 1.53, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1'S,2'R,3'R,4'R,5'S,6'S,7'R,8'R)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,4.03,8.05,7]nonane]-4'-yl]acetonitrile is sourced from PubChem (CID 99945924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).