dimethyl 2-(cyanomethyl)-3,4-dihydro-1H-naphthalene-2,7-dicarboxylate

C16H17NO4 — CID 122619562

IUPACdimethyl 2-(cyanomethyl)-3,4-dihydro-1H-naphthalene-2,7-dicarboxylate
SMILESCOC(=O)c1ccc2c(c1)CC(CC#N)(C(=O)OC)CC2
InChIInChI=1S/C16H17NO4/c1-20-14(18)12-4-3-11-5-6-16(7-8-17,15(19)21-2)10-13(11)9-12/h3-4,9H,5-7,10H2,1-2H3
InChIKeyDFJQTGDSCJWHKE-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.03
Rot. Bonds3

About dimethyl 2-(cyanomethyl)-3,4-dihydro-1H-naphthalene-2,7-dicarboxylate

dimethyl 2-(cyanomethyl)-3,4-dihydro-1H-naphthalene-2,7-dicarboxylate (PubChem CID 122619562) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is dimethyl 2-(cyanomethyl)-3,4-dihydro-1H-naphthalene-2,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(cyanomethyl)-3,4-dihydro-1H-naphthalene-2,7-dicarboxylate
PubChem CID122619562
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Namedimethyl 2-(cyanomethyl)-3,4-dihydro-1H-naphthalene-2,7-dicarboxylate
SMILESCOC(=O)c1ccc2c(c1)CC(CC#N)(C(=O)OC)CC2
InChIInChI=1S/C16H17NO4/c1-20-14(18)12-4-3-11-5-6-16(7-8-17,15(19)21-2)10-13(11)9-12/h3-4,9H,5-7,10H2,1-2H3
InChIKeyDFJQTGDSCJWHKE-UHFFFAOYSA-N
XLogP2.03
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl 2-acetyl-1,3-dihydroindene-2,5-dicarboxylate
CID 10468672
methyl (7S)-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate
CID 122619725
ethane;methyl 3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylate
CID 91090693
methyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate
CID 10656920
methyl 6-(2-cyanoacetyl)naphthalene-2-carboxylate
CID 146356427
methyl 1'-formylspiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate
CID 122619687
methyl (2S)-2'-oxospiro[1,3-dihydroindene-2,3'-pyrrolidine]-5-carboxylate
CID 138742539
methyl 6-isocyano-6-(2-methoxy-2-oxoethyl)-7,8-dihydro-5H-naphthalene-2-carboxylate
CID 140747798
dimethyl 2-cyanobenzene-1,4-dicarboxylate
CID 604834
(4-methoxycarbonylphenyl)methyl 2,3-dihydro-1H-indene-5-carboxylate
CID 9010500
methyl 6,6-diethyl-5-oxo-7,8-dihydronaphthalene-2-carboxylate
CID 102085766
methyl 2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate
CID 82582407

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(cyanomethyl)-3,4-dihydro-1H-naphthalene-2,7-dicarboxylate?
The IUPAC name of dimethyl 2-(cyanomethyl)-3,4-dihydro-1H-naphthalene-2,7-dicarboxylate (CID 122619562) is dimethyl 2-(cyanomethyl)-3,4-dihydro-1H-naphthalene-2,7-dicarboxylate.
What is the SMILES notation for dimethyl 2-(cyanomethyl)-3,4-dihydro-1H-naphthalene-2,7-dicarboxylate?
The canonical SMILES for dimethyl 2-(cyanomethyl)-3,4-dihydro-1H-naphthalene-2,7-dicarboxylate is COC(=O)c1ccc2c(c1)CC(CC#N)(C(=O)OC)CC2.
What is the InChIKey of dimethyl 2-(cyanomethyl)-3,4-dihydro-1H-naphthalene-2,7-dicarboxylate?
The InChIKey is DFJQTGDSCJWHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-20-14(18)12-4-3-11-5-6-16(7-8-17,15(19)21-2)10-13(11)9-12/h3-4,9H,5-7,10H2,1-2H3.
What are the key properties of dimethyl 2-(cyanomethyl)-3,4-dihydro-1H-naphthalene-2,7-dicarboxylate?
dimethyl 2-(cyanomethyl)-3,4-dihydro-1H-naphthalene-2,7-dicarboxylate has a molecular weight of 287.32 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(cyanomethyl)-3,4-dihydro-1H-naphthalene-2,7-dicarboxylate is sourced from PubChem (CID 122619562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).