7,7-dimethylcyclohepta-1,3-diene-1-carbonitrile

C10H13N — CID 155274658

IUPAC7,7-dimethylcyclohepta-1,3-diene-1-carbonitrile
SMILESCC1(C)CCC=CC=C1C#N
InChIInChI=1S/C10H13N/c1-10(2)7-5-3-4-6-9(10)8-11/h3-4,6H,5,7H2,1-2H3
InChIKeyGPXVPNMONDEXNH-UHFFFAOYSA-N
MW147.22 g/mol
LogP2.81
Rot. Bonds

About 7,7-dimethylcyclohepta-1,3-diene-1-carbonitrile

7,7-dimethylcyclohepta-1,3-diene-1-carbonitrile (PubChem CID 155274658) has the molecular formula C10H13N and a molecular weight of 147.22 g/mol. Its IUPAC name is 7,7-dimethylcyclohepta-1,3-diene-1-carbonitrile.

Molecular Properties

Compound Name7,7-dimethylcyclohepta-1,3-diene-1-carbonitrile
PubChem CID155274658
Molecular FormulaC10H13N
Molecular Weight147.22 g/mol
Exact Mass147.10
IUPAC Name7,7-dimethylcyclohepta-1,3-diene-1-carbonitrile
SMILESCC1(C)CCC=CC=C1C#N
InChIInChI=1S/C10H13N/c1-10(2)7-5-3-4-6-9(10)8-11/h3-4,6H,5,7H2,1-2H3
InChIKeyGPXVPNMONDEXNH-UHFFFAOYSA-N
XLogP2.81
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.22
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethylcyclohepta-1,3-diene-1-carbonitrile?
The IUPAC name of 7,7-dimethylcyclohepta-1,3-diene-1-carbonitrile (CID 155274658) is 7,7-dimethylcyclohepta-1,3-diene-1-carbonitrile.
What is the SMILES notation for 7,7-dimethylcyclohepta-1,3-diene-1-carbonitrile?
The canonical SMILES for 7,7-dimethylcyclohepta-1,3-diene-1-carbonitrile is CC1(C)CCC=CC=C1C#N.
What is the InChIKey of 7,7-dimethylcyclohepta-1,3-diene-1-carbonitrile?
The InChIKey is GPXVPNMONDEXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N/c1-10(2)7-5-3-4-6-9(10)8-11/h3-4,6H,5,7H2,1-2H3.
What are the key properties of 7,7-dimethylcyclohepta-1,3-diene-1-carbonitrile?
7,7-dimethylcyclohepta-1,3-diene-1-carbonitrile has a molecular weight of 147.22 g/mol, XLogP of 2.81, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethylcyclohepta-1,3-diene-1-carbonitrile is sourced from PubChem (CID 155274658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).