1-O-ethyl 2-O-isocyanato benzene-1,2-dicarboxylate

C11H9NO5 — CID 154191414

IUPAC1-O-ethyl 2-O-isocyanato benzene-1,2-dicarboxylate
SMILESCCOC(=O)c1ccccc1C(=O)ON=C=O
InChIInChI=1S/C11H9NO5/c1-2-16-10(14)8-5-3-4-6-9(8)11(15)17-12-7-13/h3-6H,2H2,1H3
InChIKeyCTXKMEFUVXXUGF-UHFFFAOYSA-N
MW235.19 g/mol
LogP1.27
Rot. Bonds4

About 1-O-ethyl 2-O-isocyanato benzene-1,2-dicarboxylate

1-O-ethyl 2-O-isocyanato benzene-1,2-dicarboxylate (PubChem CID 154191414) has the molecular formula C11H9NO5 and a molecular weight of 235.19 g/mol. Its IUPAC name is 1-O-ethyl 2-O-isocyanato benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-ethyl 2-O-isocyanato benzene-1,2-dicarboxylate
PubChem CID154191414
Molecular FormulaC11H9NO5
Molecular Weight235.19 g/mol
Exact Mass235.05
IUPAC Name1-O-ethyl 2-O-isocyanato benzene-1,2-dicarboxylate
SMILESCCOC(=O)c1ccccc1C(=O)ON=C=O
InChIInChI=1S/C11H9NO5/c1-2-16-10(14)8-5-3-4-6-9(8)11(15)17-12-7-13/h3-6H,2H2,1H3
InChIKeyCTXKMEFUVXXUGF-UHFFFAOYSA-N
XLogP1.27
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.19
LogP ≤ 51.27
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'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

diethyl benzene-1,2-dicarboxylate;isocyanic acid
CID 174879507
ethyl 2-(N'-hydroxycarbamimidoyl)benzoate
CID 86745772
2-O-amino 1-O-ethyl benzene-1,2-dicarboxylate
CID 154139708
diethyl benzene-1,2-dicarboxylate;1-phosphanylethanone
CID 174959063
barium(2+);2-ethoxycarbonylbenzoic acid;hydride
CID 174858684
ethene;2-ethoxycarbonylbenzoic acid
CID 159652266
ethyl 2-(2-aminoacetyl)benzoate
CID 18694028
CID 89246806
CID 89246806
sodium;ethyl 2-methylbenzoate;hydride
CID 174396999
ethyl 2-hydroxybenzoate;formaldehyde
CID 158790120
bis(isocyanatomethyl) benzene-1,2-dicarboxylate
CID 158476456
ethyl 2-(2-ethoxycarbonylphenoxy)benzoate
CID 142800670

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 2-O-isocyanato benzene-1,2-dicarboxylate?
The IUPAC name of 1-O-ethyl 2-O-isocyanato benzene-1,2-dicarboxylate (CID 154191414) is 1-O-ethyl 2-O-isocyanato benzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-ethyl 2-O-isocyanato benzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-ethyl 2-O-isocyanato benzene-1,2-dicarboxylate is CCOC(=O)c1ccccc1C(=O)ON=C=O.
What is the InChIKey of 1-O-ethyl 2-O-isocyanato benzene-1,2-dicarboxylate?
The InChIKey is CTXKMEFUVXXUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO5/c1-2-16-10(14)8-5-3-4-6-9(8)11(15)17-12-7-13/h3-6H,2H2,1H3.
What are the key properties of 1-O-ethyl 2-O-isocyanato benzene-1,2-dicarboxylate?
1-O-ethyl 2-O-isocyanato benzene-1,2-dicarboxylate has a molecular weight of 235.19 g/mol, XLogP of 1.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 2-O-isocyanato benzene-1,2-dicarboxylate is sourced from PubChem (CID 154191414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).