2,2-dimethyl-1-phenylcyclopropane-1-carbonitrile

C12H13N — CID 13227702

IUPAC2,2-dimethyl-1-phenylcyclopropane-1-carbonitrile
SMILESCC1(C)CC1(C#N)c1ccccc1
InChIInChI=1S/C12H13N/c1-11(2)8-12(11,9-13)10-6-4-3-5-7-10/h3-7H,8H2,1-2H3
InChIKeyZRJXCOVHFOLZDE-UHFFFAOYSA-N
MW171.24 g/mol
LogP2.88
Rot. Bonds1

About 2,2-dimethyl-1-phenylcyclopropane-1-carbonitrile

2,2-dimethyl-1-phenylcyclopropane-1-carbonitrile (PubChem CID 13227702) has the molecular formula C12H13N and a molecular weight of 171.24 g/mol. Its IUPAC name is 2,2-dimethyl-1-phenylcyclopropane-1-carbonitrile.

Molecular Properties

Compound Name2,2-dimethyl-1-phenylcyclopropane-1-carbonitrile
PubChem CID13227702
Molecular FormulaC12H13N
Molecular Weight171.24 g/mol
Exact Mass171.10
IUPAC Name2,2-dimethyl-1-phenylcyclopropane-1-carbonitrile
SMILESCC1(C)CC1(C#N)c1ccccc1
InChIInChI=1S/C12H13N/c1-11(2)8-12(11,9-13)10-6-4-3-5-7-10/h3-7H,8H2,1-2H3
InChIKeyZRJXCOVHFOLZDE-UHFFFAOYSA-N
XLogP2.88
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-phenylcyclopropane-1-carbonitrile?
The IUPAC name of 2,2-dimethyl-1-phenylcyclopropane-1-carbonitrile (CID 13227702) is 2,2-dimethyl-1-phenylcyclopropane-1-carbonitrile.
What is the SMILES notation for 2,2-dimethyl-1-phenylcyclopropane-1-carbonitrile?
The canonical SMILES for 2,2-dimethyl-1-phenylcyclopropane-1-carbonitrile is CC1(C)CC1(C#N)c1ccccc1.
What is the InChIKey of 2,2-dimethyl-1-phenylcyclopropane-1-carbonitrile?
The InChIKey is ZRJXCOVHFOLZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N/c1-11(2)8-12(11,9-13)10-6-4-3-5-7-10/h3-7H,8H2,1-2H3.
What are the key properties of 2,2-dimethyl-1-phenylcyclopropane-1-carbonitrile?
2,2-dimethyl-1-phenylcyclopropane-1-carbonitrile has a molecular weight of 171.24 g/mol, XLogP of 2.88, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-phenylcyclopropane-1-carbonitrile is sourced from PubChem (CID 13227702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).