methyl 1-cyanocyclopentane-1-carboxylate

C8H11NO2 — CID 22736532

IUPACmethyl 1-cyanocyclopentane-1-carboxylate
SMILESCOC(=O)C1(C#N)CCCC1
InChIInChI=1S/C8H11NO2/c1-11-7(10)8(6-9)4-2-3-5-8/h2-5H2,1H3
InChIKeyHMAJNDDGAHBMQO-UHFFFAOYSA-N
MW153.18 g/mol
LogP1.24
Rot. Bonds1

About methyl 1-cyanocyclopentane-1-carboxylate

methyl 1-cyanocyclopentane-1-carboxylate (PubChem CID 22736532) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is methyl 1-cyanocyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-cyanocyclopentane-1-carboxylate
PubChem CID22736532
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Namemethyl 1-cyanocyclopentane-1-carboxylate
SMILESCOC(=O)C1(C#N)CCCC1
InChIInChI=1S/C8H11NO2/c1-11-7(10)8(6-9)4-2-3-5-8/h2-5H2,1H3
InChIKeyHMAJNDDGAHBMQO-UHFFFAOYSA-N
XLogP1.24
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-Cyanocyclopentane-1-carboxylic acid
CID 7131045
Ethyl 1-cyanocyclopentane-1-carboxylate
CID 15688760
Methyl 2-cyano-2-propylpentanoate
CID 12349932
1-(Cyanomethyl)cyclopentane-1-carboxylic acid
CID 22660117
Hexanoic acid, 2-cyano-, methyl ester
CID 549410
Ethyl 2-butyl-2-cyanohexanoate
CID 296279
Ethyl 2-cyano-2-ethylpentanoate
CID 12210366
Methyl 3-cyano-5-methylhexanoate
CID 22486359
(S)-3-cyano-5-methyl hexanoic acid methyl ester
CID 46899498
Methyl 5-cyanohexanoate
CID 85531326
Ethyl 5-cyano-5-methylhexanoate
CID 87845713
Hexanoic acid, 2-cyano-3-ethyl-3-methyl-, ethyl ester
CID 144390

Frequently Asked Questions

What is the IUPAC name of methyl 1-cyanocyclopentane-1-carboxylate?
The IUPAC name of methyl 1-cyanocyclopentane-1-carboxylate (CID 22736532) is methyl 1-cyanocyclopentane-1-carboxylate.
What is the SMILES notation for methyl 1-cyanocyclopentane-1-carboxylate?
The canonical SMILES for methyl 1-cyanocyclopentane-1-carboxylate is COC(=O)C1(C#N)CCCC1.
What is the InChIKey of methyl 1-cyanocyclopentane-1-carboxylate?
The InChIKey is HMAJNDDGAHBMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2/c1-11-7(10)8(6-9)4-2-3-5-8/h2-5H2,1H3.
What are the key properties of methyl 1-cyanocyclopentane-1-carboxylate?
methyl 1-cyanocyclopentane-1-carboxylate has a molecular weight of 153.18 g/mol, XLogP of 1.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-cyanocyclopentane-1-carboxylate is sourced from PubChem (CID 22736532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).