methyl 6-isocyano-6-(2-methoxy-2-oxoethyl)-7,8-dihydro-5H-naphthalene-2-carboxylate

C16H17NO4 — CID 140747798

IUPACmethyl 6-isocyano-6-(2-methoxy-2-oxoethyl)-7,8-dihydro-5H-naphthalene-2-carboxylate
SMILES[C-]#[N+]C1(CC(=O)OC)CCc2cc(C(=O)OC)ccc2C1
InChIInChI=1S/C16H17NO4/c1-17-16(10-14(18)20-2)7-6-11-8-12(15(19)21-3)4-5-13(11)9-16/h4-5,8H,6-7,9-10H2,2-3H3
InChIKeyXPLMUNHDETZJHT-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.18
Rot. Bonds3

About methyl 6-isocyano-6-(2-methoxy-2-oxoethyl)-7,8-dihydro-5H-naphthalene-2-carboxylate

methyl 6-isocyano-6-(2-methoxy-2-oxoethyl)-7,8-dihydro-5H-naphthalene-2-carboxylate (PubChem CID 140747798) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is methyl 6-isocyano-6-(2-methoxy-2-oxoethyl)-7,8-dihydro-5H-naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-isocyano-6-(2-methoxy-2-oxoethyl)-7,8-dihydro-5H-naphthalene-2-carboxylate
PubChem CID140747798
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Namemethyl 6-isocyano-6-(2-methoxy-2-oxoethyl)-7,8-dihydro-5H-naphthalene-2-carboxylate
SMILES[C-]#[N+]C1(CC(=O)OC)CCc2cc(C(=O)OC)ccc2C1
InChIInChI=1S/C16H17NO4/c1-17-16(10-14(18)20-2)7-6-11-8-12(15(19)21-3)4-5-13(11)9-16/h4-5,8H,6-7,9-10H2,2-3H3
InChIKeyXPLMUNHDETZJHT-UHFFFAOYSA-N
XLogP2.18
TPSA56.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-acetyl-1,3-dihydroindene-2,5-dicarboxylate
CID 10468672
ethane;methyl 3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylate
CID 91090693
methyl (2S)-2'-oxospiro[1,3-dihydroindene-2,3'-pyrrolidine]-5-carboxylate
CID 138742539
dimethyl 2-(cyanomethyl)-3,4-dihydro-1H-naphthalene-2,7-dicarboxylate
CID 122619562
methyl 6-heptyl-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 58719130
methyl 1'-cyclobutyl-2'-oxospiro[7,8-dihydro-5H-naphthalene-6,3'-pyrrolidine]-2-carboxylate
CID 122616255
methyl (6R)-1'-cyclobutyl-2'-oxospiro[7,8-dihydro-5H-naphthalene-6,3'-pyrrolidine]-2-carboxylate
CID 140747828
methyl (7S)-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate
CID 122619725
methyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate
CID 10656920
(4-methoxycarbonylphenyl)methyl 2,3-dihydro-1H-indene-5-carboxylate
CID 9010500
methyl 8-hydroxy-7-isocyano-5,6-dihydronaphthalene-2-carboxylate
CID 140747764
methyl 6,6-diethyl-5-oxo-7,8-dihydronaphthalene-2-carboxylate
CID 102085766

Frequently Asked Questions

What is the IUPAC name of methyl 6-isocyano-6-(2-methoxy-2-oxoethyl)-7,8-dihydro-5H-naphthalene-2-carboxylate?
The IUPAC name of methyl 6-isocyano-6-(2-methoxy-2-oxoethyl)-7,8-dihydro-5H-naphthalene-2-carboxylate (CID 140747798) is methyl 6-isocyano-6-(2-methoxy-2-oxoethyl)-7,8-dihydro-5H-naphthalene-2-carboxylate.
What is the SMILES notation for methyl 6-isocyano-6-(2-methoxy-2-oxoethyl)-7,8-dihydro-5H-naphthalene-2-carboxylate?
The canonical SMILES for methyl 6-isocyano-6-(2-methoxy-2-oxoethyl)-7,8-dihydro-5H-naphthalene-2-carboxylate is [C-]#[N+]C1(CC(=O)OC)CCc2cc(C(=O)OC)ccc2C1.
What is the InChIKey of methyl 6-isocyano-6-(2-methoxy-2-oxoethyl)-7,8-dihydro-5H-naphthalene-2-carboxylate?
The InChIKey is XPLMUNHDETZJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-17-16(10-14(18)20-2)7-6-11-8-12(15(19)21-3)4-5-13(11)9-16/h4-5,8H,6-7,9-10H2,2-3H3.
What are the key properties of methyl 6-isocyano-6-(2-methoxy-2-oxoethyl)-7,8-dihydro-5H-naphthalene-2-carboxylate?
methyl 6-isocyano-6-(2-methoxy-2-oxoethyl)-7,8-dihydro-5H-naphthalene-2-carboxylate has a molecular weight of 287.32 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-isocyano-6-(2-methoxy-2-oxoethyl)-7,8-dihydro-5H-naphthalene-2-carboxylate is sourced from PubChem (CID 140747798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).