5-methylcyclopenta-1,4-diene-1-carbonitrile

C7H7N — CID 177195329

IUPAC5-methylcyclopenta-1,4-diene-1-carbonitrile
SMILESCC1=CCC=C1C#N
InChIInChI=1S/C7H7N/c1-6-3-2-4-7(6)5-8/h3-4H,2H2,1H3
InChIKeyBBMGUOAABCUBLU-UHFFFAOYSA-N
MW105.14 g/mol
LogP1.79
Rot. Bonds

About 5-methylcyclopenta-1,4-diene-1-carbonitrile

5-methylcyclopenta-1,4-diene-1-carbonitrile (PubChem CID 177195329) has the molecular formula C7H7N and a molecular weight of 105.14 g/mol. Its IUPAC name is 5-methylcyclopenta-1,4-diene-1-carbonitrile.

Molecular Properties

Compound Name5-methylcyclopenta-1,4-diene-1-carbonitrile
PubChem CID177195329
Molecular FormulaC7H7N
Molecular Weight105.14 g/mol
Exact Mass105.06
IUPAC Name5-methylcyclopenta-1,4-diene-1-carbonitrile
SMILESCC1=CCC=C1C#N
InChIInChI=1S/C7H7N/c1-6-3-2-4-7(6)5-8/h3-4H,2H2,1H3
InChIKeyBBMGUOAABCUBLU-UHFFFAOYSA-N
XLogP1.79
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500105.14
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-methylcyclopenta-1,4-diene-1-carbonitrile?
The IUPAC name of 5-methylcyclopenta-1,4-diene-1-carbonitrile (CID 177195329) is 5-methylcyclopenta-1,4-diene-1-carbonitrile.
What is the SMILES notation for 5-methylcyclopenta-1,4-diene-1-carbonitrile?
The canonical SMILES for 5-methylcyclopenta-1,4-diene-1-carbonitrile is CC1=CCC=C1C#N.
What is the InChIKey of 5-methylcyclopenta-1,4-diene-1-carbonitrile?
The InChIKey is BBMGUOAABCUBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N/c1-6-3-2-4-7(6)5-8/h3-4H,2H2,1H3.
What are the key properties of 5-methylcyclopenta-1,4-diene-1-carbonitrile?
5-methylcyclopenta-1,4-diene-1-carbonitrile has a molecular weight of 105.14 g/mol, XLogP of 1.79, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylcyclopenta-1,4-diene-1-carbonitrile is sourced from PubChem (CID 177195329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).