methyl 4-isocyano-3-isoquinolin-4-ylbenzoate

C18H12N2O2 — CID 87342970

IUPACmethyl 4-isocyano-3-isoquinolin-4-ylbenzoate
SMILES[C-]#[N+]c1ccc(C(=O)OC)cc1-c1cncc2ccccc12
InChIInChI=1S/C18H12N2O2/c1-19-17-8-7-12(18(21)22-2)9-15(17)16-11-20-10-13-5-3-4-6-14(13)16/h3-11H,2H3
InChIKeyPBSNTZBPDMJXMG-UHFFFAOYSA-N
MW288.31 g/mol
LogP4.24
Rot. Bonds2

About methyl 4-isocyano-3-isoquinolin-4-ylbenzoate

methyl 4-isocyano-3-isoquinolin-4-ylbenzoate (PubChem CID 87342970) has the molecular formula C18H12N2O2 and a molecular weight of 288.31 g/mol. Its IUPAC name is methyl 4-isocyano-3-isoquinolin-4-ylbenzoate.

Molecular Properties

Compound Namemethyl 4-isocyano-3-isoquinolin-4-ylbenzoate
PubChem CID87342970
Molecular FormulaC18H12N2O2
Molecular Weight288.31 g/mol
Exact Mass288.09
IUPAC Namemethyl 4-isocyano-3-isoquinolin-4-ylbenzoate
SMILES[C-]#[N+]c1ccc(C(=O)OC)cc1-c1cncc2ccccc12
InChIInChI=1S/C18H12N2O2/c1-19-17-8-7-12(18(21)22-2)9-15(17)16-11-20-10-13-5-3-4-6-14(13)16/h3-11H,2H3
InChIKeyPBSNTZBPDMJXMG-UHFFFAOYSA-N
XLogP4.24
TPSA43.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-hydroxy-4-isocyanobenzoate
CID 59429146
methyl 8-(2-chlorophenyl)-7-isocyanonaphthalene-2-carboxylate
CID 88553970
methyl 3-fluoro-4-isocyanobenzoate
CID 55265438
methyl 3-(furan-3-yl)-4-isocyanobenzoate
CID 135042957
methyl 4-fluoro-3-naphthalen-1-ylbenzoate
CID 75488354
methyl 3-isocyano-4-(1H-pyrazol-4-yl)benzoate
CID 159332572
methyl 4-cyano-3-(1,6-naphthyridin-8-yl)benzoate
CID 66599680
ethane;methyl naphthalene-2-carboxylate
CID 143895262
methyl 3-(4-isocyanophenyl)sulfonyl-2-naphthalen-1-ylbenzimidazole-5-carboxylate
CID 164941932
methyl 4-(2-chlorophenyl)naphthalene-2-carboxylate
CID 11637956
methyl 3-deuterio-4-fluoro-5-isocyanobenzoate
CID 58082083
methyl 2-anthracen-9-ylpyridine-4-carboxylate
CID 170699515

Frequently Asked Questions

What is the IUPAC name of methyl 4-isocyano-3-isoquinolin-4-ylbenzoate?
The IUPAC name of methyl 4-isocyano-3-isoquinolin-4-ylbenzoate (CID 87342970) is methyl 4-isocyano-3-isoquinolin-4-ylbenzoate.
What is the SMILES notation for methyl 4-isocyano-3-isoquinolin-4-ylbenzoate?
The canonical SMILES for methyl 4-isocyano-3-isoquinolin-4-ylbenzoate is [C-]#[N+]c1ccc(C(=O)OC)cc1-c1cncc2ccccc12.
What is the InChIKey of methyl 4-isocyano-3-isoquinolin-4-ylbenzoate?
The InChIKey is PBSNTZBPDMJXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O2/c1-19-17-8-7-12(18(21)22-2)9-15(17)16-11-20-10-13-5-3-4-6-14(13)16/h3-11H,2H3.
What are the key properties of methyl 4-isocyano-3-isoquinolin-4-ylbenzoate?
methyl 4-isocyano-3-isoquinolin-4-ylbenzoate has a molecular weight of 288.31 g/mol, XLogP of 4.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-isocyano-3-isoquinolin-4-ylbenzoate is sourced from PubChem (CID 87342970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).