1-fluoro-2-(isocyanatomethyl)-5-methoxy-4-methylbenzene

C10H10FNO2 — CID 117285001

IUPAC1-fluoro-2-(isocyanatomethyl)-5-methoxy-4-methylbenzene
SMILESCOc1cc(F)c(CN=C=O)cc1C
InChIInChI=1S/C10H10FNO2/c1-7-3-8(5-12-6-13)9(11)4-10(7)14-2/h3-4H,5H2,1-2H3
InChIKeyPCRHCWXUTGOYPK-UHFFFAOYSA-N
MW195.19 g/mol
LogP1.98
Rot. Bonds3

About 1-fluoro-2-(isocyanatomethyl)-5-methoxy-4-methylbenzene

1-fluoro-2-(isocyanatomethyl)-5-methoxy-4-methylbenzene (PubChem CID 117285001) has the molecular formula C10H10FNO2 and a molecular weight of 195.19 g/mol. Its IUPAC name is 1-fluoro-2-(isocyanatomethyl)-5-methoxy-4-methylbenzene.

Molecular Properties

Compound Name1-fluoro-2-(isocyanatomethyl)-5-methoxy-4-methylbenzene
PubChem CID117285001
Molecular FormulaC10H10FNO2
Molecular Weight195.19 g/mol
Exact Mass195.07
IUPAC Name1-fluoro-2-(isocyanatomethyl)-5-methoxy-4-methylbenzene
SMILESCOc1cc(F)c(CN=C=O)cc1C
InChIInChI=1S/C10H10FNO2/c1-7-3-8(5-12-6-13)9(11)4-10(7)14-2/h3-4H,5H2,1-2H3
InChIKeyPCRHCWXUTGOYPK-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

1-(isocyanatomethyl)-2-methoxy-4,5-dimethylbenzene
CID 82281358
1,5-difluoro-3-(isocyanatomethyl)-2-methoxybenzene
CID 117288170
1,4-difluoro-2-(isocyanatomethyl)-5-methylsulfanylbenzene
CID 117306426
2-fluoro-1-(isocyanatomethyl)-3,5-dimethoxybenzene
CID 117300971
5-fluoro-2-(isocyanatomethyl)-4-methylbenzaldehyde
CID 117283363
5-(isocyanatomethyl)-4-methoxy-2-methylphenol
CID 117283431
2-fluoro-1-(isocyanatomethyl)-5-methoxy-3-methylbenzene
CID 117284989
1,2-difluoro-5-(isocyanatomethyl)-3,4-dimethoxybenzene
CID 117329800
2-fluoro-1-(isocyanatomethyl)-3,4-dimethoxybenzene
CID 117300980
2-fluoro-4-(isocyanatomethyl)-6-methoxyphenol
CID 117286578
4-chloro-2-(isocyanatomethyl)-5-methoxyphenol
CID 117304574
2-(isocyanatomethyl)-4,5-dimethoxybenzaldehyde
CID 117315279

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-(isocyanatomethyl)-5-methoxy-4-methylbenzene?
The IUPAC name of 1-fluoro-2-(isocyanatomethyl)-5-methoxy-4-methylbenzene (CID 117285001) is 1-fluoro-2-(isocyanatomethyl)-5-methoxy-4-methylbenzene.
What is the SMILES notation for 1-fluoro-2-(isocyanatomethyl)-5-methoxy-4-methylbenzene?
The canonical SMILES for 1-fluoro-2-(isocyanatomethyl)-5-methoxy-4-methylbenzene is COc1cc(F)c(CN=C=O)cc1C.
What is the InChIKey of 1-fluoro-2-(isocyanatomethyl)-5-methoxy-4-methylbenzene?
The InChIKey is PCRHCWXUTGOYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FNO2/c1-7-3-8(5-12-6-13)9(11)4-10(7)14-2/h3-4H,5H2,1-2H3.
What are the key properties of 1-fluoro-2-(isocyanatomethyl)-5-methoxy-4-methylbenzene?
1-fluoro-2-(isocyanatomethyl)-5-methoxy-4-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 1-fluoro-2-(isocyanatomethyl)-5-methoxy-4-methylbenzene is sourced from PubChem (CID 117285001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).