2-fluoro-1-(isocyanatomethyl)-3,4-dimethoxybenzene

C10H10FNO3 — CID 117300980

IUPAC2-fluoro-1-(isocyanatomethyl)-3,4-dimethoxybenzene
SMILESCOc1ccc(CN=C=O)c(F)c1OC
InChIInChI=1S/C10H10FNO3/c1-14-8-4-3-7(5-12-6-13)9(11)10(8)15-2/h3-4H,5H2,1-2H3
InChIKeyUIBSKWWDYOUSGZ-UHFFFAOYSA-N
MW211.19 g/mol
LogP1.68
Rot. Bonds4

About 2-fluoro-1-(isocyanatomethyl)-3,4-dimethoxybenzene

2-fluoro-1-(isocyanatomethyl)-3,4-dimethoxybenzene (PubChem CID 117300980) has the molecular formula C10H10FNO3 and a molecular weight of 211.19 g/mol. Its IUPAC name is 2-fluoro-1-(isocyanatomethyl)-3,4-dimethoxybenzene.

Molecular Properties

Compound Name2-fluoro-1-(isocyanatomethyl)-3,4-dimethoxybenzene
PubChem CID117300980
Molecular FormulaC10H10FNO3
Molecular Weight211.19 g/mol
Exact Mass211.06
IUPAC Name2-fluoro-1-(isocyanatomethyl)-3,4-dimethoxybenzene
SMILESCOc1ccc(CN=C=O)c(F)c1OC
InChIInChI=1S/C10H10FNO3/c1-14-8-4-3-7(5-12-6-13)9(11)10(8)15-2/h3-4H,5H2,1-2H3
InChIKeyUIBSKWWDYOUSGZ-UHFFFAOYSA-N
XLogP1.68
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.19
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-3,4-dimethoxy-2-(methoxymethyl)benzene
CID 117346502
1-ethoxy-2,3-difluoro-4-(isocyanatomethyl)benzene
CID 117303522
1,5-difluoro-3-(isocyanatomethyl)-2-methoxybenzene
CID 117288170
1,2-difluoro-5-(isocyanatomethyl)-3,4-dimethoxybenzene
CID 117329800
1-bromo-3-fluoro-2-(isocyanatomethyl)-4,5-dimethoxybenzene
CID 117468113
1-(isocyanatomethyl)-2,3-dimethoxy-4-(methoxymethyl)benzene
CID 117346512
2-fluoro-1-(isocyanatomethyl)-3,5-dimethoxybenzene
CID 117300971
1-chloro-3-fluoro-5-(isocyanatomethyl)-2,4-dimethoxybenzene
CID 117366456
1-chloro-2-fluoro-5-(isocyanatomethyl)-3,4-dimethoxybenzene
CID 117366454
1-fluoro-2-(isocyanatomethyl)-5-methoxy-4-methylbenzene
CID 117285001
3-chloro-1-(isocyanatomethyl)-2-methoxy-4-methylbenzene
CID 117302269
2-fluoro-1-(isocyanatomethyl)-3-(methoxymethyl)benzene
CID 117284984

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-(isocyanatomethyl)-3,4-dimethoxybenzene?
The IUPAC name of 2-fluoro-1-(isocyanatomethyl)-3,4-dimethoxybenzene (CID 117300980) is 2-fluoro-1-(isocyanatomethyl)-3,4-dimethoxybenzene.
What is the SMILES notation for 2-fluoro-1-(isocyanatomethyl)-3,4-dimethoxybenzene?
The canonical SMILES for 2-fluoro-1-(isocyanatomethyl)-3,4-dimethoxybenzene is COc1ccc(CN=C=O)c(F)c1OC.
What is the InChIKey of 2-fluoro-1-(isocyanatomethyl)-3,4-dimethoxybenzene?
The InChIKey is UIBSKWWDYOUSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FNO3/c1-14-8-4-3-7(5-12-6-13)9(11)10(8)15-2/h3-4H,5H2,1-2H3.
What are the key properties of 2-fluoro-1-(isocyanatomethyl)-3,4-dimethoxybenzene?
2-fluoro-1-(isocyanatomethyl)-3,4-dimethoxybenzene has a molecular weight of 211.19 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-(isocyanatomethyl)-3,4-dimethoxybenzene is sourced from PubChem (CID 117300980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).