1-fluoro-4-(1-isocyanatocyclopropyl)-3-methoxy-2-methylbenzene

C12H12FNO2 — CID 117315366

IUPAC1-fluoro-4-(1-isocyanatocyclopropyl)-3-methoxy-2-methylbenzene
SMILESCOc1c(C2(N=C=O)CC2)ccc(F)c1C
InChIInChI=1S/C12H12FNO2/c1-8-10(13)4-3-9(11(8)16-2)12(5-6-12)14-7-15/h3-4H,5-6H2,1-2H3
InChIKeyBPNOKCMLYDJKMJ-UHFFFAOYSA-N
MW221.23 g/mol
LogP2.47
Rot. Bonds3

About 1-fluoro-4-(1-isocyanatocyclopropyl)-3-methoxy-2-methylbenzene

1-fluoro-4-(1-isocyanatocyclopropyl)-3-methoxy-2-methylbenzene (PubChem CID 117315366) has the molecular formula C12H12FNO2 and a molecular weight of 221.23 g/mol. Its IUPAC name is 1-fluoro-4-(1-isocyanatocyclopropyl)-3-methoxy-2-methylbenzene.

Molecular Properties

Compound Name1-fluoro-4-(1-isocyanatocyclopropyl)-3-methoxy-2-methylbenzene
PubChem CID117315366
Molecular FormulaC12H12FNO2
Molecular Weight221.23 g/mol
Exact Mass221.09
IUPAC Name1-fluoro-4-(1-isocyanatocyclopropyl)-3-methoxy-2-methylbenzene
SMILESCOc1c(C2(N=C=O)CC2)ccc(F)c1C
InChIInChI=1S/C12H12FNO2/c1-8-10(13)4-3-9(11(8)16-2)12(5-6-12)14-7-15/h3-4H,5-6H2,1-2H3
InChIKeyBPNOKCMLYDJKMJ-UHFFFAOYSA-N
XLogP2.47
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 52.47
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-fluoro-5-(1-isocyanatocyclopropyl)-2,3-dimethoxy-4-methylbenzene
CID 117380659
1-fluoro-5-(1-isocyanatocyclopentyl)-3-methoxy-2,4-dimethylbenzene
CID 117412624
1-(1-isocyanatocyclopentyl)-2,3-dimethoxy-4-methylbenzene
CID 117407453
1-bromo-5-(1-isocyanatocyclopropyl)-2,4-dimethoxy-3-methylbenzene
CID 117496755
6-(1-isocyanatocyclopropyl)-5-methoxy-1,2,3,4-tetrahydronaphthalene
CID 117360104
4-fluoro-1-(1-isocyanatocyclopropyl)-2-methoxybenzene
CID 84779381
3-bromo-1-(1-isocyanatocyclopentyl)-2-methoxy-4-methylbenzene
CID 117494887
1-fluoro-3-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene
CID 117375925
1-chloro-2-fluoro-5-(1-isocyanatocyclopentyl)-4-methoxy-3-methylbenzene
CID 117456025
1-chloro-4-(1-isocyanatocyclopentyl)-2,3-dimethoxybenzene
CID 117452314
1-fluoro-2-(1-isocyanatocyclopropyl)-4-methoxy-5-methylbenzene
CID 84787812
1-fluoro-5-(1-isocyanatocyclopropyl)-2-methoxy-4-methylbenzene
CID 84787809

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-(1-isocyanatocyclopropyl)-3-methoxy-2-methylbenzene?
The IUPAC name of 1-fluoro-4-(1-isocyanatocyclopropyl)-3-methoxy-2-methylbenzene (CID 117315366) is 1-fluoro-4-(1-isocyanatocyclopropyl)-3-methoxy-2-methylbenzene.
What is the SMILES notation for 1-fluoro-4-(1-isocyanatocyclopropyl)-3-methoxy-2-methylbenzene?
The canonical SMILES for 1-fluoro-4-(1-isocyanatocyclopropyl)-3-methoxy-2-methylbenzene is COc1c(C2(N=C=O)CC2)ccc(F)c1C.
What is the InChIKey of 1-fluoro-4-(1-isocyanatocyclopropyl)-3-methoxy-2-methylbenzene?
The InChIKey is BPNOKCMLYDJKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO2/c1-8-10(13)4-3-9(11(8)16-2)12(5-6-12)14-7-15/h3-4H,5-6H2,1-2H3.
What are the key properties of 1-fluoro-4-(1-isocyanatocyclopropyl)-3-methoxy-2-methylbenzene?
1-fluoro-4-(1-isocyanatocyclopropyl)-3-methoxy-2-methylbenzene has a molecular weight of 221.23 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-(1-isocyanatocyclopropyl)-3-methoxy-2-methylbenzene is sourced from PubChem (CID 117315366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).