1-cyano-4-phenylmethoxycyclohexane-1-carboxylic acid

C15H17NO3 — CID 174811000

IUPAC1-cyano-4-phenylmethoxycyclohexane-1-carboxylic acid
SMILESN#CC1(C(=O)O)CCC(OCc2ccccc2)CC1
InChIInChI=1S/C15H17NO3/c16-11-15(14(17)18)8-6-13(7-9-15)19-10-12-4-2-1-3-5-12/h1-5,13H,6-10H2,(H,17,18)
InChIKeyJUSJUDHALVLXAJ-UHFFFAOYSA-N
MW259.30 g/mol
LogP2.74
Rot. Bonds4

About 1-cyano-4-phenylmethoxycyclohexane-1-carboxylic acid

1-cyano-4-phenylmethoxycyclohexane-1-carboxylic acid (PubChem CID 174811000) has the molecular formula C15H17NO3 and a molecular weight of 259.30 g/mol. Its IUPAC name is 1-cyano-4-phenylmethoxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-cyano-4-phenylmethoxycyclohexane-1-carboxylic acid
PubChem CID174811000
Molecular FormulaC15H17NO3
Molecular Weight259.30 g/mol
Exact Mass259.12
IUPAC Name1-cyano-4-phenylmethoxycyclohexane-1-carboxylic acid
SMILESN#CC1(C(=O)O)CCC(OCc2ccccc2)CC1
InChIInChI=1S/C15H17NO3/c16-11-15(14(17)18)8-6-13(7-9-15)19-10-12-4-2-1-3-5-12/h1-5,13H,6-10H2,(H,17,18)
InChIKeyJUSJUDHALVLXAJ-UHFFFAOYSA-N
XLogP2.74
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(aminomethyl)-4-phenylmethoxycyclohexan-1-ol;hydrochloride
CID 69471607
1-hydroxy-3-phenylmethoxycyclobutane-1-carboxylic acid
CID 149153047
(1-cyano-4-phenylmethoxycyclohexyl)methyl 4-methylbenzenesulfonate
CID 86730908
azane;cyclopentyloxymethylbenzene
CID 69411306
ethane;8-phenylmethoxy-1,4-dioxaspiro[4.5]decane
CID 143382520
benzyl 1-cyano-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 21112384
diethyl 3-phenylmethoxycyclopentane-1,1-dicarboxylate
CID 18970180
N-methyl-4-phenylmethoxypiperidine-1-carboxamide
CID 131216132
2-(3-phenylmethoxycyclobutylidene)acetonitrile
CID 66824115
cis-(1R,4S)-1,2,2-trimethyl-4-phenylmethoxycyclopentane-1-carboxylic acid
CID 10706618
4-phenylmethoxyoxane
CID 66554133
3-phenylmethoxycyclobutane-1,1-diol
CID 170382479

Frequently Asked Questions

What is the IUPAC name of 1-cyano-4-phenylmethoxycyclohexane-1-carboxylic acid?
The IUPAC name of 1-cyano-4-phenylmethoxycyclohexane-1-carboxylic acid (CID 174811000) is 1-cyano-4-phenylmethoxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-cyano-4-phenylmethoxycyclohexane-1-carboxylic acid?
The canonical SMILES for 1-cyano-4-phenylmethoxycyclohexane-1-carboxylic acid is N#CC1(C(=O)O)CCC(OCc2ccccc2)CC1.
What is the InChIKey of 1-cyano-4-phenylmethoxycyclohexane-1-carboxylic acid?
The InChIKey is JUSJUDHALVLXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c16-11-15(14(17)18)8-6-13(7-9-15)19-10-12-4-2-1-3-5-12/h1-5,13H,6-10H2,(H,17,18).
What are the key properties of 1-cyano-4-phenylmethoxycyclohexane-1-carboxylic acid?
1-cyano-4-phenylmethoxycyclohexane-1-carboxylic acid has a molecular weight of 259.30 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-4-phenylmethoxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 174811000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).