methyl 8-hydroxy-7-isocyano-5,6-dihydronaphthalene-2-carboxylate

C13H11NO3 — CID 140747764

IUPACmethyl 8-hydroxy-7-isocyano-5,6-dihydronaphthalene-2-carboxylate
SMILES[C-]#[N+]C1=C(O)c2cc(C(=O)OC)ccc2CC1
InChIInChI=1S/C13H11NO3/c1-14-11-6-5-8-3-4-9(13(16)17-2)7-10(8)12(11)15/h3-4,7,15H,5-6H2,2H3
InChIKeyHISGFQFVUPOGPS-UHFFFAOYSA-N
MW229.23 g/mol
LogP2.57
Rot. Bonds1

About methyl 8-hydroxy-7-isocyano-5,6-dihydronaphthalene-2-carboxylate

methyl 8-hydroxy-7-isocyano-5,6-dihydronaphthalene-2-carboxylate (PubChem CID 140747764) has the molecular formula C13H11NO3 and a molecular weight of 229.23 g/mol. Its IUPAC name is methyl 8-hydroxy-7-isocyano-5,6-dihydronaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 8-hydroxy-7-isocyano-5,6-dihydronaphthalene-2-carboxylate
PubChem CID140747764
Molecular FormulaC13H11NO3
Molecular Weight229.23 g/mol
Exact Mass229.07
IUPAC Namemethyl 8-hydroxy-7-isocyano-5,6-dihydronaphthalene-2-carboxylate
SMILES[C-]#[N+]C1=C(O)c2cc(C(=O)OC)ccc2CC1
InChIInChI=1S/C13H11NO3/c1-14-11-6-5-8-3-4-9(13(16)17-2)7-10(8)12(11)15/h3-4,7,15H,5-6H2,2H3
InChIKeyHISGFQFVUPOGPS-UHFFFAOYSA-N
XLogP2.57
TPSA50.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 13-hydroxytricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-4-carboxylate
CID 118619357
methyl 7-methyl-8-[2-(trifluoromethyl)phenyl]-5,6-dihydronaphthalene-2-carboxylate
CID 118525838
methyl 3-hydroxy-4-isocyanobenzoate
CID 59429146
methyl 8-(4-fluoro-2-methylphenyl)-7-methyl-5,6-dihydronaphthalene-2-carboxylate
CID 58406959
methyl 7-fluoro-8-oxo-6,7-dihydro-5H-naphthalene-2-carboxylate
CID 58406815
methyl 2-oxotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-6-carboxylate
CID 18998711
methyl (3R)-3-hydroxy-2,3-dihydro-1H-indene-5-carboxylate
CID 155905494
methyl 7-methyl-5,6-dihydronaphthalene-2-carboxylate
CID 58055424
methyl 6-methoxy-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-14-carboxylate
CID 134206195
methyl 3-fluoro-4-isocyanobenzoate
CID 55265438
2-O-tert-butyl 7-O-methyl 9H-fluorene-2,7-dicarboxylate
CID 174490789
methyl 5-(trifluoromethylsulfonyloxy)-8,9-dihydro-7H-benzo[7]annulene-3-carboxylate
CID 88911410

Frequently Asked Questions

What is the IUPAC name of methyl 8-hydroxy-7-isocyano-5,6-dihydronaphthalene-2-carboxylate?
The IUPAC name of methyl 8-hydroxy-7-isocyano-5,6-dihydronaphthalene-2-carboxylate (CID 140747764) is methyl 8-hydroxy-7-isocyano-5,6-dihydronaphthalene-2-carboxylate.
What is the SMILES notation for methyl 8-hydroxy-7-isocyano-5,6-dihydronaphthalene-2-carboxylate?
The canonical SMILES for methyl 8-hydroxy-7-isocyano-5,6-dihydronaphthalene-2-carboxylate is [C-]#[N+]C1=C(O)c2cc(C(=O)OC)ccc2CC1.
What is the InChIKey of methyl 8-hydroxy-7-isocyano-5,6-dihydronaphthalene-2-carboxylate?
The InChIKey is HISGFQFVUPOGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO3/c1-14-11-6-5-8-3-4-9(13(16)17-2)7-10(8)12(11)15/h3-4,7,15H,5-6H2,2H3.
What are the key properties of methyl 8-hydroxy-7-isocyano-5,6-dihydronaphthalene-2-carboxylate?
methyl 8-hydroxy-7-isocyano-5,6-dihydronaphthalene-2-carboxylate has a molecular weight of 229.23 g/mol, XLogP of 2.57, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-hydroxy-7-isocyano-5,6-dihydronaphthalene-2-carboxylate is sourced from PubChem (CID 140747764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).