(8S)-8-bromo-3-methyl-9-oxo-2-oxatricyclo[3.3.1.03,7]nonane-5-carbonitrile

C10H10BrNO2 — CID 58130631

IUPAC(8S)-8-bromo-3-methyl-9-oxo-2-oxatricyclo[3.3.1.03,7]nonane-5-carbonitrile
SMILESCC12CC3(C#N)CC1[C@H](Br)C(O2)C3=O
InChIInChI=1S/C10H10BrNO2/c1-9-3-10(4-12)2-5(9)6(11)7(14-9)8(10)13/h5-7H,2-3H2,1H3/t5?,6-,7?,9?,10?/m0/s1
InChIKeyZPLBYYYOGGUXNS-GPIUKQIHSA-N
MW256.10 g/mol
LogP1.41
Rot. Bonds

About (8S)-8-bromo-3-methyl-9-oxo-2-oxatricyclo[3.3.1.03,7]nonane-5-carbonitrile

(8S)-8-bromo-3-methyl-9-oxo-2-oxatricyclo[3.3.1.03,7]nonane-5-carbonitrile (PubChem CID 58130631) has the molecular formula C10H10BrNO2 and a molecular weight of 256.10 g/mol. Its IUPAC name is (8S)-8-bromo-3-methyl-9-oxo-2-oxatricyclo[3.3.1.03,7]nonane-5-carbonitrile.

Molecular Properties

Compound Name(8S)-8-bromo-3-methyl-9-oxo-2-oxatricyclo[3.3.1.03,7]nonane-5-carbonitrile
PubChem CID58130631
Molecular FormulaC10H10BrNO2
Molecular Weight256.10 g/mol
Exact Mass254.99
IUPAC Name(8S)-8-bromo-3-methyl-9-oxo-2-oxatricyclo[3.3.1.03,7]nonane-5-carbonitrile
SMILESCC12CC3(C#N)CC1[C@H](Br)C(O2)C3=O
InChIInChI=1S/C10H10BrNO2/c1-9-3-10(4-12)2-5(9)6(11)7(14-9)8(10)13/h5-7H,2-3H2,1H3/t5?,6-,7?,9?,10?/m0/s1
InChIKeyZPLBYYYOGGUXNS-GPIUKQIHSA-N
XLogP1.41
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.10
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,3S,5S,7R,8S)-8-iodo-3-methyl-9-oxo-2-oxatricyclo[3.3.1.03,7]nonane-5-carbonitrile
CID 24881697
(8S)-8-chloro-3-methyl-9-(2-oxopropylidene)-2-oxatricyclo[3.3.1.03,7]nonane-5-carbonitrile
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2-oxoadamantane-1-carbonitrile
CID 18942877
1,2,9-trimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile
CID 59380732
2,2-dibromo-1-methylcyclopropane-1-carbonitrile
CID 594146
2,2,6,6-tetramethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one
CID 76653251
(1R)-1-methyl-2-oxabicyclo[1.1.0]butane
CID 173021460
2-[(1R)-3,3-dimethyl-2-oxocyclobutyl]acetonitrile
CID 130703398
(1S,4R,5S)-8-bromo-4-hydroxy-5-methyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carbonitrile
CID 177486043
2,2-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile
CID 59380735
3-oxo-1-trimethylsilylcyclobutane-1-carbonitrile
CID 11816073
(1R,6S)-4,4,7-trimethyl-2-oxobicyclo[4.2.0]octane-7-carbonitrile
CID 101193344

Frequently Asked Questions

What is the IUPAC name of (8S)-8-bromo-3-methyl-9-oxo-2-oxatricyclo[3.3.1.03,7]nonane-5-carbonitrile?
The IUPAC name of (8S)-8-bromo-3-methyl-9-oxo-2-oxatricyclo[3.3.1.03,7]nonane-5-carbonitrile (CID 58130631) is (8S)-8-bromo-3-methyl-9-oxo-2-oxatricyclo[3.3.1.03,7]nonane-5-carbonitrile.
What is the SMILES notation for (8S)-8-bromo-3-methyl-9-oxo-2-oxatricyclo[3.3.1.03,7]nonane-5-carbonitrile?
The canonical SMILES for (8S)-8-bromo-3-methyl-9-oxo-2-oxatricyclo[3.3.1.03,7]nonane-5-carbonitrile is CC12CC3(C#N)CC1[C@H](Br)C(O2)C3=O.
What is the InChIKey of (8S)-8-bromo-3-methyl-9-oxo-2-oxatricyclo[3.3.1.03,7]nonane-5-carbonitrile?
The InChIKey is ZPLBYYYOGGUXNS-GPIUKQIHSA-N. The full InChI is InChI=1S/C10H10BrNO2/c1-9-3-10(4-12)2-5(9)6(11)7(14-9)8(10)13/h5-7H,2-3H2,1H3/t5?,6-,7?,9?,10?/m0/s1.
What are the key properties of (8S)-8-bromo-3-methyl-9-oxo-2-oxatricyclo[3.3.1.03,7]nonane-5-carbonitrile?
(8S)-8-bromo-3-methyl-9-oxo-2-oxatricyclo[3.3.1.03,7]nonane-5-carbonitrile has a molecular weight of 256.10 g/mol, XLogP of 1.41, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-bromo-3-methyl-9-oxo-2-oxatricyclo[3.3.1.03,7]nonane-5-carbonitrile is sourced from PubChem (CID 58130631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).