1-cyano-3-propylcyclobutane-1-carboxylic acid

C9H13NO2 — CID 65014143

IUPAC1-cyano-3-propylcyclobutane-1-carboxylic acid
SMILESCCCC1CC(C#N)(C(=O)O)C1
InChIInChI=1S/C9H13NO2/c1-2-3-7-4-9(5-7,6-10)8(11)12/h7H,2-5H2,1H3,(H,11,12)
InChIKeyUGWFCMUXBUJDEQ-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.79
Rot. Bonds3

About 1-cyano-3-propylcyclobutane-1-carboxylic acid

1-cyano-3-propylcyclobutane-1-carboxylic acid (PubChem CID 65014143) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 1-cyano-3-propylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-cyano-3-propylcyclobutane-1-carboxylic acid
PubChem CID65014143
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name1-cyano-3-propylcyclobutane-1-carboxylic acid
SMILESCCCC1CC(C#N)(C(=O)O)C1
InChIInChI=1S/C9H13NO2/c1-2-3-7-4-9(5-7,6-10)8(11)12/h7H,2-5H2,1H3,(H,11,12)
InChIKeyUGWFCMUXBUJDEQ-UHFFFAOYSA-N
XLogP1.79
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 1-cyano-3-propylcyclobutane-1-carboxylate
CID 79559745
1-cyano-3-propan-2-ylcyclobutane-1-carboxylic acid
CID 65016724
3-cyanobicyclo[3.2.1]octane-3-carboxylic acid
CID 165470356
2-(1-cyano-3,4-dipropylcyclopentyl)acetic acid
CID 69176349
ethyl 1-cyano-3-ethylcyclobutane-1-carboxylate
CID 79560172
3-propylcyclobutane-1,1-diol
CID 18328679
1-cyanocyclopropane-1-carboxylic acid;hydrochloride
CID 67848921
(2S,4S)-1,2-dimethyl-4-propylpyrrolidine-2-carboxylic acid
CID 91487142
1,1-dimethyl-3-propylcyclobutane
CID 19073360
4-tert-butyl-1-cyanocyclohexane-1-carboxylic acid
CID 79131613
1-cyanocyclopent-3-ene-1-carboxylic acid
CID 65353708
(1-phosphono-3-propylcyclobutyl)phosphonic acid
CID 19821558

Frequently Asked Questions

What is the IUPAC name of 1-cyano-3-propylcyclobutane-1-carboxylic acid?
The IUPAC name of 1-cyano-3-propylcyclobutane-1-carboxylic acid (CID 65014143) is 1-cyano-3-propylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-cyano-3-propylcyclobutane-1-carboxylic acid?
The canonical SMILES for 1-cyano-3-propylcyclobutane-1-carboxylic acid is CCCC1CC(C#N)(C(=O)O)C1.
What is the InChIKey of 1-cyano-3-propylcyclobutane-1-carboxylic acid?
The InChIKey is UGWFCMUXBUJDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-2-3-7-4-9(5-7,6-10)8(11)12/h7H,2-5H2,1H3,(H,11,12).
What are the key properties of 1-cyano-3-propylcyclobutane-1-carboxylic acid?
1-cyano-3-propylcyclobutane-1-carboxylic acid has a molecular weight of 167.21 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-3-propylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 65014143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).