methyl 8-(2-chlorophenyl)-7-isocyanonaphthalene-2-carboxylate

C19H12ClNO2 — CID 88553970

IUPACmethyl 8-(2-chlorophenyl)-7-isocyanonaphthalene-2-carboxylate
SMILES[C-]#[N+]c1ccc2ccc(C(=O)OC)cc2c1-c1ccccc1Cl
InChIInChI=1S/C19H12ClNO2/c1-21-17-10-9-12-7-8-13(19(22)23-2)11-15(12)18(17)14-5-3-4-6-16(14)20/h3-11H,2H3
InChIKeyXQAGAOBYQXDMPL-UHFFFAOYSA-N
MW321.76 g/mol
LogP5.50
Rot. Bonds2

About methyl 8-(2-chlorophenyl)-7-isocyanonaphthalene-2-carboxylate

methyl 8-(2-chlorophenyl)-7-isocyanonaphthalene-2-carboxylate (PubChem CID 88553970) has the molecular formula C19H12ClNO2 and a molecular weight of 321.76 g/mol. Its IUPAC name is methyl 8-(2-chlorophenyl)-7-isocyanonaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 8-(2-chlorophenyl)-7-isocyanonaphthalene-2-carboxylate
PubChem CID88553970
Molecular FormulaC19H12ClNO2
Molecular Weight321.76 g/mol
Exact Mass321.06
IUPAC Namemethyl 8-(2-chlorophenyl)-7-isocyanonaphthalene-2-carboxylate
SMILES[C-]#[N+]c1ccc2ccc(C(=O)OC)cc2c1-c1ccccc1Cl
InChIInChI=1S/C19H12ClNO2/c1-21-17-10-9-12-7-8-13(19(22)23-2)11-15(12)18(17)14-5-3-4-6-16(14)20/h3-11H,2H3
InChIKeyXQAGAOBYQXDMPL-UHFFFAOYSA-N
XLogP5.50
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.76
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 8-chloronaphthalene-2-carboxylate
CID 90487849
methyl 8-(3-chloro-2-fluorophenyl)naphthalene-2-carboxylate
CID 58553414
methyl 4-isocyano-3-isoquinolin-4-ylbenzoate
CID 87342970
methyl 8-(3-chloro-2-pyridinyl)naphthalene-2-carboxylate
CID 58553621
methyl 3-hydroxy-4-isocyanobenzoate
CID 59429146
methyl 1-(2,3-dichlorophenyl)isoquinoline-7-carboxylate
CID 67960992
methyl 4-(2-chlorophenyl)naphthalene-2-carboxylate
CID 11637956
methyl 3-fluoro-4-isocyanobenzoate
CID 55265438
methyl 8-(3-chloro-4-pyridinyl)-7-fluoronaphthalene-2-carboxylate
CID 58553441
methyl 5-chloro-2-isocyanobenzoate
CID 2769510
methyl 3-chloro-4-(isocyanomethyl)benzoate
CID 156627276
methyl 8-(3,6-difluoro-2-methylphenyl)naphthalene-2-carboxylate
CID 58553228

Frequently Asked Questions

What is the IUPAC name of methyl 8-(2-chlorophenyl)-7-isocyanonaphthalene-2-carboxylate?
The IUPAC name of methyl 8-(2-chlorophenyl)-7-isocyanonaphthalene-2-carboxylate (CID 88553970) is methyl 8-(2-chlorophenyl)-7-isocyanonaphthalene-2-carboxylate.
What is the SMILES notation for methyl 8-(2-chlorophenyl)-7-isocyanonaphthalene-2-carboxylate?
The canonical SMILES for methyl 8-(2-chlorophenyl)-7-isocyanonaphthalene-2-carboxylate is [C-]#[N+]c1ccc2ccc(C(=O)OC)cc2c1-c1ccccc1Cl.
What is the InChIKey of methyl 8-(2-chlorophenyl)-7-isocyanonaphthalene-2-carboxylate?
The InChIKey is XQAGAOBYQXDMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClNO2/c1-21-17-10-9-12-7-8-13(19(22)23-2)11-15(12)18(17)14-5-3-4-6-16(14)20/h3-11H,2H3.
What are the key properties of methyl 8-(2-chlorophenyl)-7-isocyanonaphthalene-2-carboxylate?
methyl 8-(2-chlorophenyl)-7-isocyanonaphthalene-2-carboxylate has a molecular weight of 321.76 g/mol, XLogP of 5.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-(2-chlorophenyl)-7-isocyanonaphthalene-2-carboxylate is sourced from PubChem (CID 88553970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).