1,4-dimethylbicyclo[4.1.0]heptane-7,7-dicarbonitrile

C11H14N2 — CID 543320

IUPAC1,4-dimethylbicyclo[4.1.0]heptane-7,7-dicarbonitrile
SMILESCC1CCC2(C)C(C1)C2(C#N)C#N
InChIInChI=1S/C11H14N2/c1-8-3-4-10(2)9(5-8)11(10,6-12)7-13/h8-9H,3-5H2,1-2H3
InChIKeySGVMKEWWZPDVAK-UHFFFAOYSA-N
MW174.25 g/mol
LogP2.48
Rot. Bonds

About 1,4-dimethylbicyclo[4.1.0]heptane-7,7-dicarbonitrile

1,4-dimethylbicyclo[4.1.0]heptane-7,7-dicarbonitrile (PubChem CID 543320) has the molecular formula C11H14N2 and a molecular weight of 174.25 g/mol. Its IUPAC name is 1,4-dimethylbicyclo[4.1.0]heptane-7,7-dicarbonitrile.

Molecular Properties

Compound Name1,4-dimethylbicyclo[4.1.0]heptane-7,7-dicarbonitrile
PubChem CID543320
Molecular FormulaC11H14N2
Molecular Weight174.25 g/mol
Exact Mass174.12
IUPAC Name1,4-dimethylbicyclo[4.1.0]heptane-7,7-dicarbonitrile
SMILESCC1CCC2(C)C(C1)C2(C#N)C#N
InChIInChI=1S/C11H14N2/c1-8-3-4-10(2)9(5-8)11(10,6-12)7-13/h8-9H,3-5H2,1-2H3
InChIKeySGVMKEWWZPDVAK-UHFFFAOYSA-N
XLogP2.48
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.25
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,4-dimethyl-1-(4-methylpiperazin-1-yl)cyclohexane-1-carbonitrile
CID 65422481
1-[(1-cyano-4-methylcyclohexyl)diazenyl]-4-methylcyclohexane-1-carbonitrile
CID 70850405
1-(1-hydroxyethyl)-4-methylcyclohexane-1-carbonitrile
CID 79133151
spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,2,3,3-tetracarbonitrile
CID 23270799
12-imino-4-methyl-9-propyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3411718
cis-(3S,5R)-1,3,5-trimethylcyclohexane-1-carbonitrile
CID 59970295
2-(1-hydroxy-2,4-dimethylcyclohexyl)acetonitrile
CID 79118602
1-(1-hydroxy-4,4-dimethylcyclohexyl)-4-methylcyclohexane-1-carbonitrile
CID 79131398
4-methyl-1-(methylamino)cycloheptane-1-carbonitrile
CID 65085150
1-(1-hydroxy-2,4-dimethylcyclohexyl)cycloheptane-1-carbonitrile
CID 79132636
(1R,4R,6R,7S,9R)-12-imino-4-methyl-9-phenyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 124839955
4-methyl-1-(methylamino)cyclohexane-1-carbonitrile;hydrochloride
CID 74889891

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethylbicyclo[4.1.0]heptane-7,7-dicarbonitrile?
The IUPAC name of 1,4-dimethylbicyclo[4.1.0]heptane-7,7-dicarbonitrile (CID 543320) is 1,4-dimethylbicyclo[4.1.0]heptane-7,7-dicarbonitrile.
What is the SMILES notation for 1,4-dimethylbicyclo[4.1.0]heptane-7,7-dicarbonitrile?
The canonical SMILES for 1,4-dimethylbicyclo[4.1.0]heptane-7,7-dicarbonitrile is CC1CCC2(C)C(C1)C2(C#N)C#N.
What is the InChIKey of 1,4-dimethylbicyclo[4.1.0]heptane-7,7-dicarbonitrile?
The InChIKey is SGVMKEWWZPDVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2/c1-8-3-4-10(2)9(5-8)11(10,6-12)7-13/h8-9H,3-5H2,1-2H3.
What are the key properties of 1,4-dimethylbicyclo[4.1.0]heptane-7,7-dicarbonitrile?
1,4-dimethylbicyclo[4.1.0]heptane-7,7-dicarbonitrile has a molecular weight of 174.25 g/mol, XLogP of 2.48, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethylbicyclo[4.1.0]heptane-7,7-dicarbonitrile is sourced from PubChem (CID 543320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).