bis(isocyanatomethyl) benzene-1,2-dicarboxylate

C12H8N2O6 — CID 158476456

IUPACbis(isocyanatomethyl) benzene-1,2-dicarboxylate
SMILESO=C=NCOC(=O)c1ccccc1C(=O)OCN=C=O
InChIInChI=1S/C12H8N2O6/c15-5-13-7-19-11(17)9-3-1-2-4-10(9)12(18)20-8-14-6-16/h1-4H,7-8H2
InChIKeyHGZOWFIVVORNKK-UHFFFAOYSA-N
MW276.20 g/mol
LogP0.59
Rot. Bonds6

About bis(isocyanatomethyl) benzene-1,2-dicarboxylate

bis(isocyanatomethyl) benzene-1,2-dicarboxylate (PubChem CID 158476456) has the molecular formula C12H8N2O6 and a molecular weight of 276.20 g/mol. Its IUPAC name is bis(isocyanatomethyl) benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(isocyanatomethyl) benzene-1,2-dicarboxylate
PubChem CID158476456
Molecular FormulaC12H8N2O6
Molecular Weight276.20 g/mol
Exact Mass276.04
IUPAC Namebis(isocyanatomethyl) benzene-1,2-dicarboxylate
SMILESO=C=NCOC(=O)c1ccccc1C(=O)OCN=C=O
InChIInChI=1S/C12H8N2O6/c15-5-13-7-19-11(17)9-3-1-2-4-10(9)12(18)20-8-14-6-16/h1-4H,7-8H2
InChIKeyHGZOWFIVVORNKK-UHFFFAOYSA-N
XLogP0.59
TPSA111.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.20
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-O-ethyl 2-O-isocyanato benzene-1,2-dicarboxylate
CID 154191414
diethyl benzene-1,2-dicarboxylate;isocyanic acid
CID 174879507
bis(prop-2-enyl) benzene-1,2-dicarboxylate
CID 8560
bis(prop-2-enyl) benzene-1,2-dicarboxylate;hydron
CID 174523101
2-O-amino 1-O-ethyl benzene-1,2-dicarboxylate
CID 154139708
diethyl benzene-1,2-dicarboxylate;1-phosphanylethanone
CID 174959063
dibutyl benzene-1,2-dicarboxylate
CID 69108201
ethyl 2-(N'-hydroxycarbamimidoyl)benzoate
CID 86745772
1-O-[(3S)-3-methoxybutyl] 2-O-[(3R)-3-methoxybutyl] benzene-1,2-dicarboxylate
CID 92537941
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
2-chloroethyl 2-hydroxybenzoate
CID 13052757
bis(4-methoxybutyl) benzene-1,2-dicarboxylate
CID 57031547

Frequently Asked Questions

What is the IUPAC name of bis(isocyanatomethyl) benzene-1,2-dicarboxylate?
The IUPAC name of bis(isocyanatomethyl) benzene-1,2-dicarboxylate (CID 158476456) is bis(isocyanatomethyl) benzene-1,2-dicarboxylate.
What is the SMILES notation for bis(isocyanatomethyl) benzene-1,2-dicarboxylate?
The canonical SMILES for bis(isocyanatomethyl) benzene-1,2-dicarboxylate is O=C=NCOC(=O)c1ccccc1C(=O)OCN=C=O.
What is the InChIKey of bis(isocyanatomethyl) benzene-1,2-dicarboxylate?
The InChIKey is HGZOWFIVVORNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O6/c15-5-13-7-19-11(17)9-3-1-2-4-10(9)12(18)20-8-14-6-16/h1-4H,7-8H2.
What are the key properties of bis(isocyanatomethyl) benzene-1,2-dicarboxylate?
bis(isocyanatomethyl) benzene-1,2-dicarboxylate has a molecular weight of 276.20 g/mol, XLogP of 0.59, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(isocyanatomethyl) benzene-1,2-dicarboxylate is sourced from PubChem (CID 158476456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).