2-fluoro-1-(isocyanatomethyl)-5-methoxy-3-methylbenzene

C10H10FNO2 — CID 117284989

IUPAC2-fluoro-1-(isocyanatomethyl)-5-methoxy-3-methylbenzene
SMILESCOc1cc(C)c(F)c(CN=C=O)c1
InChIInChI=1S/C10H10FNO2/c1-7-3-9(14-2)4-8(10(7)11)5-12-6-13/h3-4H,5H2,1-2H3
InChIKeyHXZWUWVICHSIOA-UHFFFAOYSA-N
MW195.19 g/mol
LogP1.98
Rot. Bonds3

About 2-fluoro-1-(isocyanatomethyl)-5-methoxy-3-methylbenzene

2-fluoro-1-(isocyanatomethyl)-5-methoxy-3-methylbenzene (PubChem CID 117284989) has the molecular formula C10H10FNO2 and a molecular weight of 195.19 g/mol. Its IUPAC name is 2-fluoro-1-(isocyanatomethyl)-5-methoxy-3-methylbenzene.

Molecular Properties

Compound Name2-fluoro-1-(isocyanatomethyl)-5-methoxy-3-methylbenzene
PubChem CID117284989
Molecular FormulaC10H10FNO2
Molecular Weight195.19 g/mol
Exact Mass195.07
IUPAC Name2-fluoro-1-(isocyanatomethyl)-5-methoxy-3-methylbenzene
SMILESCOc1cc(C)c(F)c(CN=C=O)c1
InChIInChI=1S/C10H10FNO2/c1-7-3-9(14-2)4-8(10(7)11)5-12-6-13/h3-4H,5H2,1-2H3
InChIKeyHXZWUWVICHSIOA-UHFFFAOYSA-N
XLogP1.98
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.19
LogP ≤ 51.98
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

2-fluoro-1-(isocyanatomethyl)-3,5-dimethoxybenzene
CID 117300971
4-fluoro-3-(isocyanatomethyl)-5-methylphenol
CID 117278549
1-bromo-3-(isocyanatomethyl)-2,5-dimethoxybenzene
CID 117432561
2-chloro-6-(isocyanatomethyl)-4-methoxyphenol
CID 117304576
1,2-difluoro-5-(isocyanatomethyl)-3,4-dimethoxybenzene
CID 117329800
1-fluoro-2-(isocyanatomethyl)-5-methoxy-4-methylbenzene
CID 117285001
1-(isocyanatomethyl)-2-methoxy-4,5-dimethylbenzene
CID 82281358
4-(isocyanatomethyl)-6-methoxy-1,3-benzodioxole
CID 117295438
1-chloro-3-fluoro-5-(isocyanatomethyl)-2,4-dimethoxybenzene
CID 117366456
1-chloro-2-fluoro-5-(isocyanatomethyl)-3,4-dimethoxybenzene
CID 117366454
3-(2-fluoro-5-methoxy-3-methylphenyl)-2,2-dimethylpropanoic acid
CID 117353387
1,5-difluoro-3-(isocyanatomethyl)-2-methoxybenzene
CID 117288170

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-(isocyanatomethyl)-5-methoxy-3-methylbenzene?
The IUPAC name of 2-fluoro-1-(isocyanatomethyl)-5-methoxy-3-methylbenzene (CID 117284989) is 2-fluoro-1-(isocyanatomethyl)-5-methoxy-3-methylbenzene.
What is the SMILES notation for 2-fluoro-1-(isocyanatomethyl)-5-methoxy-3-methylbenzene?
The canonical SMILES for 2-fluoro-1-(isocyanatomethyl)-5-methoxy-3-methylbenzene is COc1cc(C)c(F)c(CN=C=O)c1.
What is the InChIKey of 2-fluoro-1-(isocyanatomethyl)-5-methoxy-3-methylbenzene?
The InChIKey is HXZWUWVICHSIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FNO2/c1-7-3-9(14-2)4-8(10(7)11)5-12-6-13/h3-4H,5H2,1-2H3.
What are the key properties of 2-fluoro-1-(isocyanatomethyl)-5-methoxy-3-methylbenzene?
2-fluoro-1-(isocyanatomethyl)-5-methoxy-3-methylbenzene has a molecular weight of 195.19 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-(isocyanatomethyl)-5-methoxy-3-methylbenzene is sourced from PubChem (CID 117284989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).