4-fluoro-1-(1-isocyanatocyclopropyl)-2-methoxybenzene

C11H10FNO2 — CID 84779381

IUPAC4-fluoro-1-(1-isocyanatocyclopropyl)-2-methoxybenzene
SMILESCOc1cc(F)ccc1C1(N=C=O)CC1
InChIInChI=1S/C11H10FNO2/c1-15-10-6-8(12)2-3-9(10)11(4-5-11)13-7-14/h2-3,6H,4-5H2,1H3
InChIKeyBYLXUASHJQTZTH-UHFFFAOYSA-N
MW207.20 g/mol
LogP2.16
Rot. Bonds3

About 4-fluoro-1-(1-isocyanatocyclopropyl)-2-methoxybenzene

4-fluoro-1-(1-isocyanatocyclopropyl)-2-methoxybenzene (PubChem CID 84779381) has the molecular formula C11H10FNO2 and a molecular weight of 207.20 g/mol. Its IUPAC name is 4-fluoro-1-(1-isocyanatocyclopropyl)-2-methoxybenzene.

Molecular Properties

Compound Name4-fluoro-1-(1-isocyanatocyclopropyl)-2-methoxybenzene
PubChem CID84779381
Molecular FormulaC11H10FNO2
Molecular Weight207.20 g/mol
Exact Mass207.07
IUPAC Name4-fluoro-1-(1-isocyanatocyclopropyl)-2-methoxybenzene
SMILESCOc1cc(F)ccc1C1(N=C=O)CC1
InChIInChI=1S/C11H10FNO2/c1-15-10-6-8(12)2-3-9(10)11(4-5-11)13-7-14/h2-3,6H,4-5H2,1H3
InChIKeyBYLXUASHJQTZTH-UHFFFAOYSA-N
XLogP2.16
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.20
LogP ≤ 52.16
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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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-(1-isocyanatocyclopropyl)-2-methoxybenzene?
The IUPAC name of 4-fluoro-1-(1-isocyanatocyclopropyl)-2-methoxybenzene (CID 84779381) is 4-fluoro-1-(1-isocyanatocyclopropyl)-2-methoxybenzene.
What is the SMILES notation for 4-fluoro-1-(1-isocyanatocyclopropyl)-2-methoxybenzene?
The canonical SMILES for 4-fluoro-1-(1-isocyanatocyclopropyl)-2-methoxybenzene is COc1cc(F)ccc1C1(N=C=O)CC1.
What is the InChIKey of 4-fluoro-1-(1-isocyanatocyclopropyl)-2-methoxybenzene?
The InChIKey is BYLXUASHJQTZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO2/c1-15-10-6-8(12)2-3-9(10)11(4-5-11)13-7-14/h2-3,6H,4-5H2,1H3.
What are the key properties of 4-fluoro-1-(1-isocyanatocyclopropyl)-2-methoxybenzene?
4-fluoro-1-(1-isocyanatocyclopropyl)-2-methoxybenzene has a molecular weight of 207.20 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-(1-isocyanatocyclopropyl)-2-methoxybenzene is sourced from PubChem (CID 84779381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).