2-(4-bromo-3,5-dioxocyclohexyl)acetonitrile

C8H8BrNO2 — CID 13173142

IUPAC2-(4-bromo-3,5-dioxocyclohexyl)acetonitrile
SMILESN#CCC1CC(=O)C(Br)C(=O)C1
InChIInChI=1S/C8H8BrNO2/c9-8-6(11)3-5(1-2-10)4-7(8)12/h5,8H,1,3-4H2
InChIKeyKAHVSARCGWJMCR-UHFFFAOYSA-N
MW230.06 g/mol
LogP1.21
Rot. Bonds1

About 2-(4-bromo-3,5-dioxocyclohexyl)acetonitrile

2-(4-bromo-3,5-dioxocyclohexyl)acetonitrile (PubChem CID 13173142) has the molecular formula C8H8BrNO2 and a molecular weight of 230.06 g/mol. Its IUPAC name is 2-(4-bromo-3,5-dioxocyclohexyl)acetonitrile.

Molecular Properties

Compound Name2-(4-bromo-3,5-dioxocyclohexyl)acetonitrile
PubChem CID13173142
Molecular FormulaC8H8BrNO2
Molecular Weight230.06 g/mol
Exact Mass228.97
IUPAC Name2-(4-bromo-3,5-dioxocyclohexyl)acetonitrile
SMILESN#CCC1CC(=O)C(Br)C(=O)C1
InChIInChI=1S/C8H8BrNO2/c9-8-6(11)3-5(1-2-10)4-7(8)12/h5,8H,1,3-4H2
InChIKeyKAHVSARCGWJMCR-UHFFFAOYSA-N
XLogP1.21
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.06
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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2-(azetidin-3-yl)acetonitrile;dihydrochloride
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2-[(1R)-3,3-dimethyl-2-oxocyclobutyl]acetonitrile
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2-[4-(cyanomethyl)cyclohexyl]acetic acid
CID 10749914
2-(4-ethyl-2-oxopyrrolidin-1-yl)acetonitrile
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2-[4-[[3,5-bis[[4-(isocyanatomethyl)cyclohexyl]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]cyclohexyl]acetonitrile
CID 87168153
2-(3,3-diethylcyclobutyl)acetonitrile
CID 70345982
2-[(1S,5R)-1,5-dimethyl-3-bicyclo[3.2.0]heptanyl]acetonitrile
CID 89088517
2-[(1S)-2,2-dimethyl-3-oxocyclopentyl]acetonitrile
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CID 125469996

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3,5-dioxocyclohexyl)acetonitrile?
The IUPAC name of 2-(4-bromo-3,5-dioxocyclohexyl)acetonitrile (CID 13173142) is 2-(4-bromo-3,5-dioxocyclohexyl)acetonitrile.
What is the SMILES notation for 2-(4-bromo-3,5-dioxocyclohexyl)acetonitrile?
The canonical SMILES for 2-(4-bromo-3,5-dioxocyclohexyl)acetonitrile is N#CCC1CC(=O)C(Br)C(=O)C1.
What is the InChIKey of 2-(4-bromo-3,5-dioxocyclohexyl)acetonitrile?
The InChIKey is KAHVSARCGWJMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO2/c9-8-6(11)3-5(1-2-10)4-7(8)12/h5,8H,1,3-4H2.
What are the key properties of 2-(4-bromo-3,5-dioxocyclohexyl)acetonitrile?
2-(4-bromo-3,5-dioxocyclohexyl)acetonitrile has a molecular weight of 230.06 g/mol, XLogP of 1.21, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3,5-dioxocyclohexyl)acetonitrile is sourced from PubChem (CID 13173142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).