1-(4-cyanophenyl)azocane-2-carboxylic acid

C15H18N2O2 — CID 114239766

IUPAC1-(4-cyanophenyl)azocane-2-carboxylic acid
SMILESN#Cc1ccc(N2CCCCCCC2C(=O)O)cc1
InChIInChI=1S/C15H18N2O2/c16-11-12-6-8-13(9-7-12)17-10-4-2-1-3-5-14(17)15(18)19/h6-9,14H,1-5,10H2,(H,18,19)
InChIKeyHLBIJMBLAMAYMC-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.78
Rot. Bonds2

About 1-(4-cyanophenyl)azocane-2-carboxylic acid

1-(4-cyanophenyl)azocane-2-carboxylic acid (PubChem CID 114239766) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 1-(4-cyanophenyl)azocane-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-cyanophenyl)azocane-2-carboxylic acid
PubChem CID114239766
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name1-(4-cyanophenyl)azocane-2-carboxylic acid
SMILESN#Cc1ccc(N2CCCCCCC2C(=O)O)cc1
InChIInChI=1S/C15H18N2O2/c16-11-12-6-8-13(9-7-12)17-10-4-2-1-3-5-14(17)15(18)19/h6-9,14H,1-5,10H2,(H,18,19)
InChIKeyHLBIJMBLAMAYMC-UHFFFAOYSA-N
XLogP2.78
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-(4-cyanophenyl)piperidine-2-carboxylate
CID 113330492
1-(4-cyano-2-fluorophenyl)piperidine-2-carboxylic acid
CID 43656955
(2S)-1-(4-chlorophenyl)piperidine-2-carboxylic acid
CID 58564077
1-(3-bromo-4-cyanophenyl)piperidine-2-carboxylic acid
CID 107275315
1-(4-cyano-2,6-difluorophenyl)azepane-2-carboxylic acid
CID 81294626
1-(4-cyano-2-methylphenyl)pyrrolidine-2-carboxylic acid
CID 60930016
(2S)-1-(4-methylphenyl)pyrrolidine-2-carboxylic acid
CID 131562941
4-(2-cyclopentylpyrrolidin-1-yl)benzonitrile
CID 61064051
(2S)-1-(5-cyano-2-pyridinyl)pyrrolidine-2-carboxylic acid
CID 30078852
1-(2-cyano-4-methylphenyl)piperidine-2-carboxylic acid
CID 107926576
1-(4-chloro-2-cyanophenyl)azepane-2-carboxylic acid
CID 64563921
2-(4-cyanophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102892336

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanophenyl)azocane-2-carboxylic acid?
The IUPAC name of 1-(4-cyanophenyl)azocane-2-carboxylic acid (CID 114239766) is 1-(4-cyanophenyl)azocane-2-carboxylic acid.
What is the SMILES notation for 1-(4-cyanophenyl)azocane-2-carboxylic acid?
The canonical SMILES for 1-(4-cyanophenyl)azocane-2-carboxylic acid is N#Cc1ccc(N2CCCCCCC2C(=O)O)cc1.
What is the InChIKey of 1-(4-cyanophenyl)azocane-2-carboxylic acid?
The InChIKey is HLBIJMBLAMAYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c16-11-12-6-8-13(9-7-12)17-10-4-2-1-3-5-14(17)15(18)19/h6-9,14H,1-5,10H2,(H,18,19).
What are the key properties of 1-(4-cyanophenyl)azocane-2-carboxylic acid?
1-(4-cyanophenyl)azocane-2-carboxylic acid has a molecular weight of 258.32 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanophenyl)azocane-2-carboxylic acid is sourced from PubChem (CID 114239766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).