4-(isocyanatomethyl)-6-methoxy-1,3-benzodioxole

C10H9NO4 — CID 117295438

IUPAC4-(isocyanatomethyl)-6-methoxy-1,3-benzodioxole
SMILESCOc1cc(CN=C=O)c2c(c1)OCO2
InChIInChI=1S/C10H9NO4/c1-13-8-2-7(4-11-5-12)10-9(3-8)14-6-15-10/h2-3H,4,6H2,1H3
InChIKeyNJXFIGYLOJPBJZ-UHFFFAOYSA-N
MW207.18 g/mol
LogP1.26
Rot. Bonds3

About 4-(isocyanatomethyl)-6-methoxy-1,3-benzodioxole

4-(isocyanatomethyl)-6-methoxy-1,3-benzodioxole (PubChem CID 117295438) has the molecular formula C10H9NO4 and a molecular weight of 207.18 g/mol. Its IUPAC name is 4-(isocyanatomethyl)-6-methoxy-1,3-benzodioxole.

Molecular Properties

Compound Name4-(isocyanatomethyl)-6-methoxy-1,3-benzodioxole
PubChem CID117295438
Molecular FormulaC10H9NO4
Molecular Weight207.18 g/mol
Exact Mass207.05
IUPAC Name4-(isocyanatomethyl)-6-methoxy-1,3-benzodioxole
SMILESCOc1cc(CN=C=O)c2c(c1)OCO2
InChIInChI=1S/C10H9NO4/c1-13-8-2-7(4-11-5-12)10-9(3-8)14-6-15-10/h2-3H,4,6H2,1H3
InChIKeyNJXFIGYLOJPBJZ-UHFFFAOYSA-N
XLogP1.26
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.18
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-4-(isocyanatomethyl)-1,3-benzodioxole
CID 117393143
2-fluoro-1-(isocyanatomethyl)-5-methoxy-3-methylbenzene
CID 117284989
1-bromo-3-(isocyanatomethyl)-2,5-dimethoxybenzene
CID 117432561
1-[(6-methoxy-1,3-benzodioxol-4-yl)methyl]cyclopropan-1-ol
CID 117317884
2-fluoro-1-(isocyanatomethyl)-3,5-dimethoxybenzene
CID 117300971
4-chloro-5-fluoro-6-(isocyanatomethyl)-1,3-benzodioxole
CID 117331245
2-chloro-6-(isocyanatomethyl)-4-methoxyphenol
CID 117304576
4-[(6-methoxy-1,3-benzodioxol-4-yl)methyl]piperidine
CID 117376581
7-chloro-4-ethyl-5-(isocyanatomethyl)-1,3-benzodioxole
CID 117351760
7-bromo-5-(isocyanatomethyl)-6-methoxy-2,3-dihydro-1,4-benzodioxine
CID 117482886
4-bromo-5-(isocyanatomethyl)-1,3-benzodioxole
CID 117393139
5-(isocyanatomethyl)-6-propan-2-yl-1,3-benzodioxole
CID 117311969

Frequently Asked Questions

What is the IUPAC name of 4-(isocyanatomethyl)-6-methoxy-1,3-benzodioxole?
The IUPAC name of 4-(isocyanatomethyl)-6-methoxy-1,3-benzodioxole (CID 117295438) is 4-(isocyanatomethyl)-6-methoxy-1,3-benzodioxole.
What is the SMILES notation for 4-(isocyanatomethyl)-6-methoxy-1,3-benzodioxole?
The canonical SMILES for 4-(isocyanatomethyl)-6-methoxy-1,3-benzodioxole is COc1cc(CN=C=O)c2c(c1)OCO2.
What is the InChIKey of 4-(isocyanatomethyl)-6-methoxy-1,3-benzodioxole?
The InChIKey is NJXFIGYLOJPBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO4/c1-13-8-2-7(4-11-5-12)10-9(3-8)14-6-15-10/h2-3H,4,6H2,1H3.
What are the key properties of 4-(isocyanatomethyl)-6-methoxy-1,3-benzodioxole?
4-(isocyanatomethyl)-6-methoxy-1,3-benzodioxole has a molecular weight of 207.18 g/mol, XLogP of 1.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(isocyanatomethyl)-6-methoxy-1,3-benzodioxole is sourced from PubChem (CID 117295438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).