methyl 2-(7-acetyl-2-cyano-1-oxo-3,4-dihydronaphthalen-2-yl)acetate

C16H15NO4 — CID 122629402

IUPACmethyl 2-(7-acetyl-2-cyano-1-oxo-3,4-dihydronaphthalen-2-yl)acetate
SMILESCOC(=O)CC1(C#N)CCc2ccc(C(C)=O)cc2C1=O
InChIInChI=1S/C16H15NO4/c1-10(18)12-4-3-11-5-6-16(9-17,8-14(19)21-2)15(20)13(11)7-12/h3-4,7H,5-6,8H2,1-2H3
InChIKeyOSZXADZVNRUSMV-UHFFFAOYSA-N
MW285.30 g/mol
LogP2.09
Rot. Bonds3

About methyl 2-(7-acetyl-2-cyano-1-oxo-3,4-dihydronaphthalen-2-yl)acetate

methyl 2-(7-acetyl-2-cyano-1-oxo-3,4-dihydronaphthalen-2-yl)acetate (PubChem CID 122629402) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is methyl 2-(7-acetyl-2-cyano-1-oxo-3,4-dihydronaphthalen-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(7-acetyl-2-cyano-1-oxo-3,4-dihydronaphthalen-2-yl)acetate
PubChem CID122629402
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Namemethyl 2-(7-acetyl-2-cyano-1-oxo-3,4-dihydronaphthalen-2-yl)acetate
SMILESCOC(=O)CC1(C#N)CCc2ccc(C(C)=O)cc2C1=O
InChIInChI=1S/C16H15NO4/c1-10(18)12-4-3-11-5-6-16(9-17,8-14(19)21-2)15(20)13(11)7-12/h3-4,7H,5-6,8H2,1-2H3
InChIKeyOSZXADZVNRUSMV-UHFFFAOYSA-N
XLogP2.09
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(7-acetyl-2-cyano-1-oxo-3,4-dihydronaphthalen-2-yl)acetate?
The IUPAC name of methyl 2-(7-acetyl-2-cyano-1-oxo-3,4-dihydronaphthalen-2-yl)acetate (CID 122629402) is methyl 2-(7-acetyl-2-cyano-1-oxo-3,4-dihydronaphthalen-2-yl)acetate.
What is the SMILES notation for methyl 2-(7-acetyl-2-cyano-1-oxo-3,4-dihydronaphthalen-2-yl)acetate?
The canonical SMILES for methyl 2-(7-acetyl-2-cyano-1-oxo-3,4-dihydronaphthalen-2-yl)acetate is COC(=O)CC1(C#N)CCc2ccc(C(C)=O)cc2C1=O.
What is the InChIKey of methyl 2-(7-acetyl-2-cyano-1-oxo-3,4-dihydronaphthalen-2-yl)acetate?
The InChIKey is OSZXADZVNRUSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4/c1-10(18)12-4-3-11-5-6-16(9-17,8-14(19)21-2)15(20)13(11)7-12/h3-4,7H,5-6,8H2,1-2H3.
What are the key properties of methyl 2-(7-acetyl-2-cyano-1-oxo-3,4-dihydronaphthalen-2-yl)acetate?
methyl 2-(7-acetyl-2-cyano-1-oxo-3,4-dihydronaphthalen-2-yl)acetate has a molecular weight of 285.30 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(7-acetyl-2-cyano-1-oxo-3,4-dihydronaphthalen-2-yl)acetate is sourced from PubChem (CID 122629402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).