ethane;1-methylcyclopropane-1-carbonitrile

C7H13N — CID 142227750

IUPACethane;1-methylcyclopropane-1-carbonitrile
SMILESCC.CC1(C#N)CC1
InChIInChI=1S/C5H7N.C2H6/c1-5(4-6)2-3-5;1-2/h2-3H2,1H3;1-2H3
InChIKeyBSXYLQCQVKYVHE-UHFFFAOYSA-N
MW111.19 g/mol
LogP2.34
Rot. Bonds

About ethane;1-methylcyclopropane-1-carbonitrile

ethane;1-methylcyclopropane-1-carbonitrile (PubChem CID 142227750) has the molecular formula C7H13N and a molecular weight of 111.19 g/mol. Its IUPAC name is ethane;1-methylcyclopropane-1-carbonitrile.

Molecular Properties

Compound Nameethane;1-methylcyclopropane-1-carbonitrile
PubChem CID142227750
Molecular FormulaC7H13N
Molecular Weight111.19 g/mol
Exact Mass111.10
IUPAC Nameethane;1-methylcyclopropane-1-carbonitrile
SMILESCC.CC1(C#N)CC1
InChIInChI=1S/C5H7N.C2H6/c1-5(4-6)2-3-5;1-2/h2-3H2,1H3;1-2H3
InChIKeyBSXYLQCQVKYVHE-UHFFFAOYSA-N
XLogP2.34
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.19
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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ethane;1-methyl-4-[4-(4-methylphenyl)phenyl]cyclohexane-1-carbonitrile
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Frequently Asked Questions

What is the IUPAC name of ethane;1-methylcyclopropane-1-carbonitrile?
The IUPAC name of ethane;1-methylcyclopropane-1-carbonitrile (CID 142227750) is ethane;1-methylcyclopropane-1-carbonitrile.
What is the SMILES notation for ethane;1-methylcyclopropane-1-carbonitrile?
The canonical SMILES for ethane;1-methylcyclopropane-1-carbonitrile is CC.CC1(C#N)CC1.
What is the InChIKey of ethane;1-methylcyclopropane-1-carbonitrile?
The InChIKey is BSXYLQCQVKYVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N.C2H6/c1-5(4-6)2-3-5;1-2/h2-3H2,1H3;1-2H3.
What are the key properties of ethane;1-methylcyclopropane-1-carbonitrile?
ethane;1-methylcyclopropane-1-carbonitrile has a molecular weight of 111.19 g/mol, XLogP of 2.34, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methylcyclopropane-1-carbonitrile is sourced from PubChem (CID 142227750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).