methyl 3-(furan-3-yl)-4-isocyanobenzoate

C13H9NO3 — CID 135042957

IUPACmethyl 3-(furan-3-yl)-4-isocyanobenzoate
SMILES[C-]#[N+]c1ccc(C(=O)OC)cc1-c1ccoc1
InChIInChI=1S/C13H9NO3/c1-14-12-4-3-9(13(15)16-2)7-11(12)10-5-6-17-8-10/h3-8H,2H3
InChIKeyLCLHSQKBOWXUQB-UHFFFAOYSA-N
MW227.22 g/mol
LogP3.28
Rot. Bonds2

About methyl 3-(furan-3-yl)-4-isocyanobenzoate

methyl 3-(furan-3-yl)-4-isocyanobenzoate (PubChem CID 135042957) has the molecular formula C13H9NO3 and a molecular weight of 227.22 g/mol. Its IUPAC name is methyl 3-(furan-3-yl)-4-isocyanobenzoate.

Molecular Properties

Compound Namemethyl 3-(furan-3-yl)-4-isocyanobenzoate
PubChem CID135042957
Molecular FormulaC13H9NO3
Molecular Weight227.22 g/mol
Exact Mass227.06
IUPAC Namemethyl 3-(furan-3-yl)-4-isocyanobenzoate
SMILES[C-]#[N+]c1ccc(C(=O)OC)cc1-c1ccoc1
InChIInChI=1S/C13H9NO3/c1-14-12-4-3-9(13(15)16-2)7-11(12)10-5-6-17-8-10/h3-8H,2H3
InChIKeyLCLHSQKBOWXUQB-UHFFFAOYSA-N
XLogP3.28
TPSA43.80 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 53.28
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 3-(furan-3-yl)-1H-indole-6-carboxylate
CID 69005805
methyl 3-fluoro-4-isocyanobenzoate
CID 55265438
methyl 4-isocyano-3-isoquinolin-4-ylbenzoate
CID 87342970
3-(furan-3-yl)-4-methoxybenzoic acid
CID 63948323
methyl 3-isocyano-4-(1H-pyrazol-4-yl)benzoate
CID 159332572
methyl 3-deuterio-4-fluoro-5-isocyanobenzoate
CID 58082083
methyl 4-[[4-(furan-3-yl)phenyl]methylcarbamoyl]benzoate
CID 119103319
methyl 5-chloro-2-isocyanobenzoate
CID 2769510
(2-methoxy-4-methoxycarbonylphenyl) furan-3-carboxylate
CID 31849790
methyl 8-(2-chlorophenyl)-7-isocyanonaphthalene-2-carboxylate
CID 88553970
methyl 8-hydroxy-7-isocyano-5,6-dihydronaphthalene-2-carboxylate
CID 140747764

Frequently Asked Questions

What is the IUPAC name of methyl 3-(furan-3-yl)-4-isocyanobenzoate?
The IUPAC name of methyl 3-(furan-3-yl)-4-isocyanobenzoate (CID 135042957) is methyl 3-(furan-3-yl)-4-isocyanobenzoate.
What is the SMILES notation for methyl 3-(furan-3-yl)-4-isocyanobenzoate?
The canonical SMILES for methyl 3-(furan-3-yl)-4-isocyanobenzoate is [C-]#[N+]c1ccc(C(=O)OC)cc1-c1ccoc1.
What is the InChIKey of methyl 3-(furan-3-yl)-4-isocyanobenzoate?
The InChIKey is LCLHSQKBOWXUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO3/c1-14-12-4-3-9(13(15)16-2)7-11(12)10-5-6-17-8-10/h3-8H,2H3.
What are the key properties of methyl 3-(furan-3-yl)-4-isocyanobenzoate?
methyl 3-(furan-3-yl)-4-isocyanobenzoate has a molecular weight of 227.22 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(furan-3-yl)-4-isocyanobenzoate is sourced from PubChem (CID 135042957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).