1-fluoro-5-(1-isocyanatocyclopropyl)-2,3-dimethoxy-4-methylbenzene

C13H14FNO3 — CID 117380659

IUPAC1-fluoro-5-(1-isocyanatocyclopropyl)-2,3-dimethoxy-4-methylbenzene
SMILESCOc1c(F)cc(C2(N=C=O)CC2)c(C)c1OC
InChIInChI=1S/C13H14FNO3/c1-8-9(13(4-5-13)15-7-16)6-10(14)12(18-3)11(8)17-2/h6H,4-5H2,1-3H3
InChIKeyDJKCSVCTSJQTQU-UHFFFAOYSA-N
MW251.26 g/mol
LogP2.48
Rot. Bonds4

About 1-fluoro-5-(1-isocyanatocyclopropyl)-2,3-dimethoxy-4-methylbenzene

1-fluoro-5-(1-isocyanatocyclopropyl)-2,3-dimethoxy-4-methylbenzene (PubChem CID 117380659) has the molecular formula C13H14FNO3 and a molecular weight of 251.26 g/mol. Its IUPAC name is 1-fluoro-5-(1-isocyanatocyclopropyl)-2,3-dimethoxy-4-methylbenzene.

Molecular Properties

Compound Name1-fluoro-5-(1-isocyanatocyclopropyl)-2,3-dimethoxy-4-methylbenzene
PubChem CID117380659
Molecular FormulaC13H14FNO3
Molecular Weight251.26 g/mol
Exact Mass251.10
IUPAC Name1-fluoro-5-(1-isocyanatocyclopropyl)-2,3-dimethoxy-4-methylbenzene
SMILESCOc1c(F)cc(C2(N=C=O)CC2)c(C)c1OC
InChIInChI=1S/C13H14FNO3/c1-8-9(13(4-5-13)15-7-16)6-10(14)12(18-3)11(8)17-2/h6H,4-5H2,1-3H3
InChIKeyDJKCSVCTSJQTQU-UHFFFAOYSA-N
XLogP2.48
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 52.48
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'}

Analyze 1-fluoro-5-(1-isocyanatocyclopropyl)-2,3-dimethoxy-4-methylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-fluoro-5-(1-isocyanatocyclopentyl)-3-methoxy-2,4-dimethylbenzene
CID 117412624
1-fluoro-5-(1-isocyanatocyclopropyl)-2-methoxy-4-methylbenzene
CID 84787809
1-fluoro-4-(1-isocyanatocyclopropyl)-3-methoxy-2-methylbenzene
CID 117315366
4-(1-isocyanatocyclopropyl)-2-methoxy-3,6-dimethylphenol
CID 117337891
1-chloro-5-(1-isocyanatocyclobutyl)-2,3-dimethoxy-4-methylbenzene
CID 117452286
1-fluoro-2-(1-isocyanatocyclopropyl)-4-methoxy-5-methylbenzene
CID 84787812
1-fluoro-5-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene
CID 117375926
1-fluoro-4-(1-isocyanatocyclopentyl)-2,3-dimethoxy-5-methylbenzene
CID 117447718
1-bromo-5-(1-isocyanatocyclopropyl)-2,4-dimethoxy-3-methylbenzene
CID 117496755
1-fluoro-3-(1-isocyanatocyclopropyl)-4,5-dimethoxy-2,6-dimethylbenzene
CID 117416864
1-chloro-2,3-difluoro-5-(1-isocyanatocyclopropyl)-4-methoxybenzene
CID 117403183
1-chloro-2-fluoro-5-(1-isocyanatocyclopropyl)-4-methoxybenzene
CID 84801136

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-5-(1-isocyanatocyclopropyl)-2,3-dimethoxy-4-methylbenzene?
The IUPAC name of 1-fluoro-5-(1-isocyanatocyclopropyl)-2,3-dimethoxy-4-methylbenzene (CID 117380659) is 1-fluoro-5-(1-isocyanatocyclopropyl)-2,3-dimethoxy-4-methylbenzene.
What is the SMILES notation for 1-fluoro-5-(1-isocyanatocyclopropyl)-2,3-dimethoxy-4-methylbenzene?
The canonical SMILES for 1-fluoro-5-(1-isocyanatocyclopropyl)-2,3-dimethoxy-4-methylbenzene is COc1c(F)cc(C2(N=C=O)CC2)c(C)c1OC.
What is the InChIKey of 1-fluoro-5-(1-isocyanatocyclopropyl)-2,3-dimethoxy-4-methylbenzene?
The InChIKey is DJKCSVCTSJQTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO3/c1-8-9(13(4-5-13)15-7-16)6-10(14)12(18-3)11(8)17-2/h6H,4-5H2,1-3H3.
What are the key properties of 1-fluoro-5-(1-isocyanatocyclopropyl)-2,3-dimethoxy-4-methylbenzene?
1-fluoro-5-(1-isocyanatocyclopropyl)-2,3-dimethoxy-4-methylbenzene has a molecular weight of 251.26 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-5-(1-isocyanatocyclopropyl)-2,3-dimethoxy-4-methylbenzene is sourced from PubChem (CID 117380659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).