3-(6-cyanonaphthalen-2-yl)-2,2-dimethylpropanoic acid

C16H15NO2 — CID 150624746

IUPAC3-(6-cyanonaphthalen-2-yl)-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1ccc2cc(C#N)ccc2c1)C(=O)O
InChIInChI=1S/C16H15NO2/c1-16(2,15(18)19)9-11-3-5-14-8-12(10-17)4-6-13(14)7-11/h3-8H,9H2,1-2H3,(H,18,19)
InChIKeyIWQOGEDTDIBEOJ-UHFFFAOYSA-N
MW253.30 g/mol
LogP3.36
Rot. Bonds3

About 3-(6-cyanonaphthalen-2-yl)-2,2-dimethylpropanoic acid

3-(6-cyanonaphthalen-2-yl)-2,2-dimethylpropanoic acid (PubChem CID 150624746) has the molecular formula C16H15NO2 and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-(6-cyanonaphthalen-2-yl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(6-cyanonaphthalen-2-yl)-2,2-dimethylpropanoic acid
PubChem CID150624746
Molecular FormulaC16H15NO2
Molecular Weight253.30 g/mol
Exact Mass253.11
IUPAC Name3-(6-cyanonaphthalen-2-yl)-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1ccc2cc(C#N)ccc2c1)C(=O)O
InChIInChI=1S/C16H15NO2/c1-16(2,15(18)19)9-11-3-5-14-8-12(10-17)4-6-13(14)7-11/h3-8H,9H2,1-2H3,(H,18,19)
InChIKeyIWQOGEDTDIBEOJ-UHFFFAOYSA-N
XLogP3.36
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl N-[4-[(6-cyanonaphthalen-2-yl)methoxy]phenyl]carbamate
CID 139833156
7-ethylnaphthalene-2-carbonitrile
CID 134555002
4-(4-cyanophenyl)-2-hydroxy-2-methylbutanoic acid
CID 126728507
(2S)-3-(4-cyanophenyl)-2-methyl-2-(naphthalen-2-ylsulfonylamino)propanoic acid
CID 70246960
3-[(3-cyanophenyl)methylamino]-2,2-dimethylpropanoic acid
CID 79623839
anthracene-2,6-dicarbonitrile
CID 89012264
(6-cyanonaphthalen-2-yl)carbamic acid;2,2,2-trifluoroacetic acid
CID 70060134
2,2-dimethyl-3-[3-(2,2,2-trifluoroethyl)phenyl]propanoic acid
CID 117404459
3-(3-iodophenyl)-2,2-dimethylpropanoic acid
CID 138508187
3-[4-fluoro-3-(hydroxymethyl)phenyl]-2,2-dimethylpropanoic acid
CID 117325421
3-(3-cyano-N-methylanilino)-2,2-dimethylpropanoic acid
CID 79624294
3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)-2,2-dimethylpropanoic acid
CID 117424628

Frequently Asked Questions

What is the IUPAC name of 3-(6-cyanonaphthalen-2-yl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(6-cyanonaphthalen-2-yl)-2,2-dimethylpropanoic acid (CID 150624746) is 3-(6-cyanonaphthalen-2-yl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(6-cyanonaphthalen-2-yl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(6-cyanonaphthalen-2-yl)-2,2-dimethylpropanoic acid is CC(C)(Cc1ccc2cc(C#N)ccc2c1)C(=O)O.
What is the InChIKey of 3-(6-cyanonaphthalen-2-yl)-2,2-dimethylpropanoic acid?
The InChIKey is IWQOGEDTDIBEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2/c1-16(2,15(18)19)9-11-3-5-14-8-12(10-17)4-6-13(14)7-11/h3-8H,9H2,1-2H3,(H,18,19).
What are the key properties of 3-(6-cyanonaphthalen-2-yl)-2,2-dimethylpropanoic acid?
3-(6-cyanonaphthalen-2-yl)-2,2-dimethylpropanoic acid has a molecular weight of 253.30 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-cyanonaphthalen-2-yl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 150624746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).