1-(isocyanatomethyl)-2-methoxy-4,5-dimethylbenzene

C11H13NO2 — CID 82281358

IUPAC1-(isocyanatomethyl)-2-methoxy-4,5-dimethylbenzene
SMILESCOc1cc(C)c(C)cc1CN=C=O
InChIInChI=1S/C11H13NO2/c1-8-4-10(6-12-7-13)11(14-3)5-9(8)2/h4-5H,6H2,1-3H3
InChIKeyMXTZECUFARVLOP-UHFFFAOYSA-N
MW191.23 g/mol
LogP2.15
Rot. Bonds3

About 1-(isocyanatomethyl)-2-methoxy-4,5-dimethylbenzene

1-(isocyanatomethyl)-2-methoxy-4,5-dimethylbenzene (PubChem CID 82281358) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 1-(isocyanatomethyl)-2-methoxy-4,5-dimethylbenzene.

Molecular Properties

Compound Name1-(isocyanatomethyl)-2-methoxy-4,5-dimethylbenzene
PubChem CID82281358
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name1-(isocyanatomethyl)-2-methoxy-4,5-dimethylbenzene
SMILESCOc1cc(C)c(C)cc1CN=C=O
InChIInChI=1S/C11H13NO2/c1-8-4-10(6-12-7-13)11(14-3)5-9(8)2/h4-5H,6H2,1-3H3
InChIKeyMXTZECUFARVLOP-UHFFFAOYSA-N
XLogP2.15
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(isocyanatomethyl)-4-methoxy-2-methylphenol
CID 117283431
1-fluoro-2-(isocyanatomethyl)-5-methoxy-4-methylbenzene
CID 117285001
1-(isocyanatomethyl)-2,5-dimethoxy-4-methylsulfonylbenzene
CID 117430855
1-(isocyanatomethyl)-2,5-dimethoxy-4-propan-2-yloxybenzene
CID 117380860
1-chloro-5-(isocyanatomethyl)-4-methoxy-2-propan-2-ylbenzene
CID 117351956
2-(isocyanatomethyl)-4,5-dimethoxybenzaldehyde
CID 117315279
2-fluoro-1-(isocyanatomethyl)-3,5-dimethoxybenzene
CID 117300971
1-bromo-4-chloro-5-(isocyanatomethyl)-2-methoxybenzene
CID 117443198
4-chloro-2-(isocyanatomethyl)-5-methoxyphenol
CID 117304574
1-chloro-5-(isocyanatomethyl)-2-methoxy-4-(methoxymethyl)benzene
CID 117356102
2-fluoro-1-(isocyanatomethyl)-5-methoxy-3-methylbenzene
CID 117284989
1,5-difluoro-3-(isocyanatomethyl)-2-methoxybenzene
CID 117288170

Frequently Asked Questions

What is the IUPAC name of 1-(isocyanatomethyl)-2-methoxy-4,5-dimethylbenzene?
The IUPAC name of 1-(isocyanatomethyl)-2-methoxy-4,5-dimethylbenzene (CID 82281358) is 1-(isocyanatomethyl)-2-methoxy-4,5-dimethylbenzene.
What is the SMILES notation for 1-(isocyanatomethyl)-2-methoxy-4,5-dimethylbenzene?
The canonical SMILES for 1-(isocyanatomethyl)-2-methoxy-4,5-dimethylbenzene is COc1cc(C)c(C)cc1CN=C=O.
What is the InChIKey of 1-(isocyanatomethyl)-2-methoxy-4,5-dimethylbenzene?
The InChIKey is MXTZECUFARVLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-8-4-10(6-12-7-13)11(14-3)5-9(8)2/h4-5H,6H2,1-3H3.
What are the key properties of 1-(isocyanatomethyl)-2-methoxy-4,5-dimethylbenzene?
1-(isocyanatomethyl)-2-methoxy-4,5-dimethylbenzene has a molecular weight of 191.23 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(isocyanatomethyl)-2-methoxy-4,5-dimethylbenzene is sourced from PubChem (CID 82281358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).