ethane;trans-(1S,3S)-3-methylcyclopentane-1-carbonitrile

C9H17N — CID 167444933

IUPACethane;trans-(1S,3S)-3-methylcyclopentane-1-carbonitrile
SMILESCC.C[C@H]1CC[C@H](C#N)C1
InChIInChI=1S/C7H11N.C2H6/c1-6-2-3-7(4-6)5-8;1-2/h6-7H,2-4H2,1H3;1-2H3/t6-,7-;/m0./s1
InChIKeyPDFYTJNUSZLREC-LEUCUCNGSA-N
MW139.24 g/mol
LogP2.97
Rot. Bonds

About ethane;trans-(1S,3S)-3-methylcyclopentane-1-carbonitrile

ethane;trans-(1S,3S)-3-methylcyclopentane-1-carbonitrile (PubChem CID 167444933) has the molecular formula C9H17N and a molecular weight of 139.24 g/mol. Its IUPAC name is ethane;trans-(1S,3S)-3-methylcyclopentane-1-carbonitrile.

Molecular Properties

Compound Nameethane;trans-(1S,3S)-3-methylcyclopentane-1-carbonitrile
PubChem CID167444933
Molecular FormulaC9H17N
Molecular Weight139.24 g/mol
Exact Mass139.14
IUPAC Nameethane;trans-(1S,3S)-3-methylcyclopentane-1-carbonitrile
SMILESCC.C[C@H]1CC[C@H](C#N)C1
InChIInChI=1S/C7H11N.C2H6/c1-6-2-3-7(4-6)5-8;1-2/h6-7H,2-4H2,1H3;1-2H3/t6-,7-;/m0./s1
InChIKeyPDFYTJNUSZLREC-LEUCUCNGSA-N
XLogP2.97
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.24
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Cyclopentanecarbonitrile
CID 77935
3-Ethylheptanenitrile
CID 137648
3-Methylcyclopentane-1-carbonitrile
CID 13695806
3,3-Dimethylcyclopentanecarbonitrile
CID 22992861
2-Ethyl-4-methylpentanenitrile
CID 20781419
3-Ethylhexanenitrile
CID 57041582
Cyclopentane-1,3-dicarbonitrile
CID 19692437
4-Ethylhexanenitrile
CID 12836139
3-Propylhexanenitrile
CID 17912400
4-Propylheptanenitrile
CID 20295691
5-Ethylheptanenitrile
CID 20472436
3,5-Dimethylhexanenitrile
CID 71374425

Frequently Asked Questions

What is the IUPAC name of ethane;trans-(1S,3S)-3-methylcyclopentane-1-carbonitrile?
The IUPAC name of ethane;trans-(1S,3S)-3-methylcyclopentane-1-carbonitrile (CID 167444933) is ethane;trans-(1S,3S)-3-methylcyclopentane-1-carbonitrile.
What is the SMILES notation for ethane;trans-(1S,3S)-3-methylcyclopentane-1-carbonitrile?
The canonical SMILES for ethane;trans-(1S,3S)-3-methylcyclopentane-1-carbonitrile is CC.C[C@H]1CC[C@H](C#N)C1.
What is the InChIKey of ethane;trans-(1S,3S)-3-methylcyclopentane-1-carbonitrile?
The InChIKey is PDFYTJNUSZLREC-LEUCUCNGSA-N. The full InChI is InChI=1S/C7H11N.C2H6/c1-6-2-3-7(4-6)5-8;1-2/h6-7H,2-4H2,1H3;1-2H3/t6-,7-;/m0./s1.
What are the key properties of ethane;trans-(1S,3S)-3-methylcyclopentane-1-carbonitrile?
ethane;trans-(1S,3S)-3-methylcyclopentane-1-carbonitrile has a molecular weight of 139.24 g/mol, XLogP of 2.97, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;trans-(1S,3S)-3-methylcyclopentane-1-carbonitrile is sourced from PubChem (CID 167444933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).