spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,2,3,3-tetracarbonitrile

C13H10N4 — CID 23270799

IUPACspiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,2,3,3-tetracarbonitrile
SMILESN#CC1(C#N)C2CCC(C23CC3)C1(C#N)C#N
InChIInChI=1S/C13H10N4/c14-5-12(6-15)9-1-2-10(11(9)3-4-11)13(12,7-16)8-17/h9-10H,1-4H2
InChIKeyOPSRPHBIFJEZHD-UHFFFAOYSA-N
MW222.25 g/mol
LogP1.87
Rot. Bonds

About spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,2,3,3-tetracarbonitrile

spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,2,3,3-tetracarbonitrile (PubChem CID 23270799) has the molecular formula C13H10N4 and a molecular weight of 222.25 g/mol. Its IUPAC name is spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,2,3,3-tetracarbonitrile.

Molecular Properties

Compound Namespiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,2,3,3-tetracarbonitrile
PubChem CID23270799
Molecular FormulaC13H10N4
Molecular Weight222.25 g/mol
Exact Mass222.09
IUPAC Namespiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,2,3,3-tetracarbonitrile
SMILESN#CC1(C#N)C2CCC(C23CC3)C1(C#N)C#N
InChIInChI=1S/C13H10N4/c14-5-12(6-15)9-1-2-10(11(9)3-4-11)13(12,7-16)8-17/h9-10H,1-4H2
InChIKeyOPSRPHBIFJEZHD-UHFFFAOYSA-N
XLogP1.87
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.25
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_cyano_A(23)', 'substructure': 'N/A'}

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Related Compounds

1,4-dimethylbicyclo[4.1.0]heptane-7,7-dicarbonitrile
CID 543320
bicyclo[2.2.1]heptane-1-carbonitrile
CID 517818
(1S,8S)-9-oxatricyclo[6.2.2.02,7]dodec-2(7)-ene-11,11,12,12-tetracarbonitrile
CID 2752894
1-(1-hydroxy-2-oxoethyl)-4-methylcyclohexane-1-carbonitrile
CID 79127641
1-cyclopentylcyclopentane-1-carbonitrile
CID 130513545
(1S,7R)-tetracyclo[4.3.0.02,4.03,7]nonane-8,8,9,9-tetracarbonitrile
CID 134979367
(1R,2S,4R,5R)-3-oxatricyclo[3.2.1.02,4]octane-6,6,7,7-tetracarbonitrile
CID 99733172
1-[cyclopentyl(hydroxy)methyl]cyclobutane-1-carbonitrile
CID 79132459
1-(1-hydroxyethyl)-4-methylcyclohexane-1-carbonitrile
CID 79133151
1-[(1-cyano-4-methylcyclohexyl)diazenyl]-4-methylcyclohexane-1-carbonitrile
CID 70850405
tetracyclo[6.2.1.13,6.02,7]dodecane-2,7-dicarbonitrile
CID 139970843
1-[(cyclobutylamino)methyl]cyclopentane-1-carbonitrile
CID 164656544

Frequently Asked Questions

What is the IUPAC name of spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,2,3,3-tetracarbonitrile?
The IUPAC name of spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,2,3,3-tetracarbonitrile (CID 23270799) is spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,2,3,3-tetracarbonitrile.
What is the SMILES notation for spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,2,3,3-tetracarbonitrile?
The canonical SMILES for spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,2,3,3-tetracarbonitrile is N#CC1(C#N)C2CCC(C23CC3)C1(C#N)C#N.
What is the InChIKey of spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,2,3,3-tetracarbonitrile?
The InChIKey is OPSRPHBIFJEZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4/c14-5-12(6-15)9-1-2-10(11(9)3-4-11)13(12,7-16)8-17/h9-10H,1-4H2.
What are the key properties of spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,2,3,3-tetracarbonitrile?
spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,2,3,3-tetracarbonitrile has a molecular weight of 222.25 g/mol, XLogP of 1.87, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,2,3,3-tetracarbonitrile is sourced from PubChem (CID 23270799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).