methyl 4-chloro-6-isocyanato-5-methoxy-1-benzofuran-2-carboxylate

C12H8ClNO5 — CID 169355547

IUPACmethyl 4-chloro-6-isocyanato-5-methoxy-1-benzofuran-2-carboxylate
SMILESCOC(=O)c1cc2c(Cl)c(OC)c(N=C=O)cc2o1
InChIInChI=1S/C12H8ClNO5/c1-17-11-7(14-5-15)4-8-6(10(11)13)3-9(19-8)12(16)18-2/h3-4H,1-2H3
InChIKeyGXIDGOPQWXNFGS-UHFFFAOYSA-N
MW281.65 g/mol
LogP2.85
Rot. Bonds3

About methyl 4-chloro-6-isocyanato-5-methoxy-1-benzofuran-2-carboxylate

methyl 4-chloro-6-isocyanato-5-methoxy-1-benzofuran-2-carboxylate (PubChem CID 169355547) has the molecular formula C12H8ClNO5 and a molecular weight of 281.65 g/mol. Its IUPAC name is methyl 4-chloro-6-isocyanato-5-methoxy-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-6-isocyanato-5-methoxy-1-benzofuran-2-carboxylate
PubChem CID169355547
Molecular FormulaC12H8ClNO5
Molecular Weight281.65 g/mol
Exact Mass281.01
IUPAC Namemethyl 4-chloro-6-isocyanato-5-methoxy-1-benzofuran-2-carboxylate
SMILESCOC(=O)c1cc2c(Cl)c(OC)c(N=C=O)cc2o1
InChIInChI=1S/C12H8ClNO5/c1-17-11-7(14-5-15)4-8-6(10(11)13)3-9(19-8)12(16)18-2/h3-4H,1-2H3
InChIKeyGXIDGOPQWXNFGS-UHFFFAOYSA-N
XLogP2.85
TPSA78.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.65
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

methyl 4-chloro-5-methoxy-1-benzofuran-2-carboxylate
CID 14916652
methyl 4-chloro-6-methyl-1-benzofuran-2-carboxylate
CID 165469200
methyl 4-amino-2-isocyanato-5-methoxybenzoate
CID 163648384
methyl 4-methyl-1-benzofuran-2-carboxylate
CID 165463716
5-chloro-1-isocyanato-2-methoxy-3-methylbenzene
CID 82282081
methyl 4,7-dichlorofuro[2,3-d]pyridazine-2-carboxylate
CID 12564369
methyl 4-bromo-5-fluoro-1-benzofuran-2-carboxylate
CID 131521886
methyl 7-methoxy-4-oxochromene-2-carboxylate
CID 739444
2-bromo-1-(5-chloro-4,6-dimethoxy-1-benzofuran-2-yl)ethanone
CID 118070679
methyl 5-methoxy-4-methyl-6-oxopyran-2-carboxylate
CID 171819217
methyl 5-fluoro-6-methoxy-1-benzofuran-2-carboxylate
CID 165463721
1-bromo-3-fluoro-5-isocyanato-2,4-dimethoxybenzene
CID 169355771

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-6-isocyanato-5-methoxy-1-benzofuran-2-carboxylate?
The IUPAC name of methyl 4-chloro-6-isocyanato-5-methoxy-1-benzofuran-2-carboxylate (CID 169355547) is methyl 4-chloro-6-isocyanato-5-methoxy-1-benzofuran-2-carboxylate.
What is the SMILES notation for methyl 4-chloro-6-isocyanato-5-methoxy-1-benzofuran-2-carboxylate?
The canonical SMILES for methyl 4-chloro-6-isocyanato-5-methoxy-1-benzofuran-2-carboxylate is COC(=O)c1cc2c(Cl)c(OC)c(N=C=O)cc2o1.
What is the InChIKey of methyl 4-chloro-6-isocyanato-5-methoxy-1-benzofuran-2-carboxylate?
The InChIKey is GXIDGOPQWXNFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClNO5/c1-17-11-7(14-5-15)4-8-6(10(11)13)3-9(19-8)12(16)18-2/h3-4H,1-2H3.
What are the key properties of methyl 4-chloro-6-isocyanato-5-methoxy-1-benzofuran-2-carboxylate?
methyl 4-chloro-6-isocyanato-5-methoxy-1-benzofuran-2-carboxylate has a molecular weight of 281.65 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-6-isocyanato-5-methoxy-1-benzofuran-2-carboxylate is sourced from PubChem (CID 169355547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).