methyl 4-isocyanatodibenzo-p-dioxin-2-carboxylate

C15H9NO5 — CID 169354391

IUPACmethyl 4-isocyanatodibenzo-p-dioxin-2-carboxylate
SMILESCOC(=O)c1cc(N=C=O)c2c(c1)Oc1ccccc1O2
InChIInChI=1S/C15H9NO5/c1-19-15(18)9-6-10(16-8-17)14-13(7-9)20-11-4-2-3-5-12(11)21-14/h2-7H,1H3
InChIKeyUBWWPYBZBDOHPN-UHFFFAOYSA-N
MW283.24 g/mol
LogP3.34
Rot. Bonds2

About methyl 4-isocyanatodibenzo-p-dioxin-2-carboxylate

methyl 4-isocyanatodibenzo-p-dioxin-2-carboxylate (PubChem CID 169354391) has the molecular formula C15H9NO5 and a molecular weight of 283.24 g/mol. Its IUPAC name is methyl 4-isocyanatodibenzo-p-dioxin-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-isocyanatodibenzo-p-dioxin-2-carboxylate
PubChem CID169354391
Molecular FormulaC15H9NO5
Molecular Weight283.24 g/mol
Exact Mass283.05
IUPAC Namemethyl 4-isocyanatodibenzo-p-dioxin-2-carboxylate
SMILESCOC(=O)c1cc(N=C=O)c2c(c1)Oc1ccccc1O2
InChIInChI=1S/C15H9NO5/c1-19-15(18)9-6-10(16-8-17)14-13(7-9)20-11-4-2-3-5-12(11)21-14/h2-7H,1H3
InChIKeyUBWWPYBZBDOHPN-UHFFFAOYSA-N
XLogP3.34
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.24
LogP ≤ 53.34
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-(2,2-dicyanoethenylamino)dibenzo-p-dioxin-2-carboxylate
CID 168543865
methyl 4-tert-butyl-3,5-diisocyanatobenzoate
CID 163706927
methyl 4-bromo-3-isocyanatobenzoate
CID 169352096
methyl 3-isocyanatobenzoate
CID 2733366
methyl 3-(diethylamino)-4-isocyanatobenzoate
CID 169352498
methyl 3-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]dibenzo-p-dioxin-1-carboxylate
CID 167920096
dimethyl 10-phenylphenoxathiin-10-ium-3,7-dicarboxylate
CID 171589660
methyl 3-isocyanato-2-phenylbenzoate
CID 169355045
methyl 3-isocyanato-5-(methylcarbamoyl)benzoate
CID 54074344
methyl 3-(phenoxazin-10-ylmethyl)benzoate
CID 19024789
dimethyl 4-methyl-5-phenyldiazenylbenzene-1,3-dicarboxylate
CID 163970914
methyl 22-phenyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene-11-carboxylate
CID 145373577

Frequently Asked Questions

What is the IUPAC name of methyl 4-isocyanatodibenzo-p-dioxin-2-carboxylate?
The IUPAC name of methyl 4-isocyanatodibenzo-p-dioxin-2-carboxylate (CID 169354391) is methyl 4-isocyanatodibenzo-p-dioxin-2-carboxylate.
What is the SMILES notation for methyl 4-isocyanatodibenzo-p-dioxin-2-carboxylate?
The canonical SMILES for methyl 4-isocyanatodibenzo-p-dioxin-2-carboxylate is COC(=O)c1cc(N=C=O)c2c(c1)Oc1ccccc1O2.
What is the InChIKey of methyl 4-isocyanatodibenzo-p-dioxin-2-carboxylate?
The InChIKey is UBWWPYBZBDOHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9NO5/c1-19-15(18)9-6-10(16-8-17)14-13(7-9)20-11-4-2-3-5-12(11)21-14/h2-7H,1H3.
What are the key properties of methyl 4-isocyanatodibenzo-p-dioxin-2-carboxylate?
methyl 4-isocyanatodibenzo-p-dioxin-2-carboxylate has a molecular weight of 283.24 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-isocyanatodibenzo-p-dioxin-2-carboxylate is sourced from PubChem (CID 169354391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).