methyl 3-(6-cyano-2-hydroxynaphthalen-1-yl)propanoate

C15H13NO3 — CID 54293988

IUPACmethyl 3-(6-cyano-2-hydroxynaphthalen-1-yl)propanoate
SMILESCOC(=O)CCc1c(O)ccc2cc(C#N)ccc12
InChIInChI=1S/C15H13NO3/c1-19-15(18)7-5-13-12-4-2-10(9-16)8-11(12)3-6-14(13)17/h2-4,6,8,17H,5,7H2,1H3
InChIKeyRZMMEPRMZIZFEX-UHFFFAOYSA-N
MW255.27 g/mol
LogP2.52
Rot. Bonds3

About methyl 3-(6-cyano-2-hydroxynaphthalen-1-yl)propanoate

methyl 3-(6-cyano-2-hydroxynaphthalen-1-yl)propanoate (PubChem CID 54293988) has the molecular formula C15H13NO3 and a molecular weight of 255.27 g/mol. Its IUPAC name is methyl 3-(6-cyano-2-hydroxynaphthalen-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(6-cyano-2-hydroxynaphthalen-1-yl)propanoate
PubChem CID54293988
Molecular FormulaC15H13NO3
Molecular Weight255.27 g/mol
Exact Mass255.09
IUPAC Namemethyl 3-(6-cyano-2-hydroxynaphthalen-1-yl)propanoate
SMILESCOC(=O)CCc1c(O)ccc2cc(C#N)ccc12
InChIInChI=1S/C15H13NO3/c1-19-15(18)7-5-13-12-4-2-10(9-16)8-11(12)3-6-14(13)17/h2-4,6,8,17H,5,7H2,1H3
InChIKeyRZMMEPRMZIZFEX-UHFFFAOYSA-N
XLogP2.52
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-(6-cyano-2-hydroxynaphthalen-1-yl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-(6-cyano-2-hydroxynaphthalen-1-yl)propanoate?
The IUPAC name of methyl 3-(6-cyano-2-hydroxynaphthalen-1-yl)propanoate (CID 54293988) is methyl 3-(6-cyano-2-hydroxynaphthalen-1-yl)propanoate.
What is the SMILES notation for methyl 3-(6-cyano-2-hydroxynaphthalen-1-yl)propanoate?
The canonical SMILES for methyl 3-(6-cyano-2-hydroxynaphthalen-1-yl)propanoate is COC(=O)CCc1c(O)ccc2cc(C#N)ccc12.
What is the InChIKey of methyl 3-(6-cyano-2-hydroxynaphthalen-1-yl)propanoate?
The InChIKey is RZMMEPRMZIZFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3/c1-19-15(18)7-5-13-12-4-2-10(9-16)8-11(12)3-6-14(13)17/h2-4,6,8,17H,5,7H2,1H3.
What are the key properties of methyl 3-(6-cyano-2-hydroxynaphthalen-1-yl)propanoate?
methyl 3-(6-cyano-2-hydroxynaphthalen-1-yl)propanoate has a molecular weight of 255.27 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(6-cyano-2-hydroxynaphthalen-1-yl)propanoate is sourced from PubChem (CID 54293988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).