4-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)butanenitrile

C9H10N2O2 — CID 62666655

IUPAC4-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)butanenitrile
SMILESN#CCCCN1C(=O)C2CC2C1=O
InChIInChI=1S/C9H10N2O2/c10-3-1-2-4-11-8(12)6-5-7(6)9(11)13/h6-7H,1-2,4-5H2
InChIKeyLBHRKOJMLUGSJS-UHFFFAOYSA-N
MW178.19 g/mol
LogP0.30
Rot. Bonds3

About 4-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)butanenitrile

4-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)butanenitrile (PubChem CID 62666655) has the molecular formula C9H10N2O2 and a molecular weight of 178.19 g/mol. Its IUPAC name is 4-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)butanenitrile.

Molecular Properties

Compound Name4-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)butanenitrile
PubChem CID62666655
Molecular FormulaC9H10N2O2
Molecular Weight178.19 g/mol
Exact Mass178.07
IUPAC Name4-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)butanenitrile
SMILESN#CCCCN1C(=O)C2CC2C1=O
InChIInChI=1S/C9H10N2O2/c10-3-1-2-4-11-8(12)6-5-7(6)9(11)13/h6-7H,1-2,4-5H2
InChIKeyLBHRKOJMLUGSJS-UHFFFAOYSA-N
XLogP0.30
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-hex-5-ynyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 106209099
5-ethyl-2-pent-4-ynyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114513768
4-(2,4,5-trioxo-3-propan-2-ylimidazolidin-1-yl)butanenitrile
CID 78827149
7-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)heptanal
CID 23289990
4-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-2-(methylamino)butanenitrile
CID 64837014
3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-N,N-dimethylpropane-1-sulfonamide
CID 136518272
4-(3-chloropropyl)-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione
CID 86637149
4-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)butanenitrile
CID 115825026
6-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-2-(methylamino)hexanamide
CID 64836259
2-(5-aminopentyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114391513
2-(5-bromopentyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114512925
3-(2-amino-2-cyclopropylethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 63762501

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)butanenitrile?
The IUPAC name of 4-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)butanenitrile (CID 62666655) is 4-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)butanenitrile.
What is the SMILES notation for 4-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)butanenitrile?
The canonical SMILES for 4-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)butanenitrile is N#CCCCN1C(=O)C2CC2C1=O.
What is the InChIKey of 4-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)butanenitrile?
The InChIKey is LBHRKOJMLUGSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2/c10-3-1-2-4-11-8(12)6-5-7(6)9(11)13/h6-7H,1-2,4-5H2.
What are the key properties of 4-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)butanenitrile?
4-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)butanenitrile has a molecular weight of 178.19 g/mol, XLogP of 0.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)butanenitrile is sourced from PubChem (CID 62666655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).