[1-[(5-bromo-6-fluoro-3-pyridinyl)oxymethyl]cyclopropyl]methylcarbamic acid

C11H12BrFN2O3 — CID 68532356

IUPAC[1-[(5-bromo-6-fluoro-3-pyridinyl)oxymethyl]cyclopropyl]methylcarbamic acid
SMILESO=C(O)NCC1(COc2cnc(F)c(Br)c2)CC1
InChIInChI=1S/C11H12BrFN2O3/c12-8-3-7(4-14-9(8)13)18-6-11(1-2-11)5-15-10(16)17/h3-4,15H,1-2,5-6H2,(H,16,17)
InChIKeyGRNQALOFMVILHF-UHFFFAOYSA-N
MW319.13 g/mol
LogP2.41
Rot. Bonds5

About [1-[(5-bromo-6-fluoro-3-pyridinyl)oxymethyl]cyclopropyl]methylcarbamic acid

[1-[(5-bromo-6-fluoro-3-pyridinyl)oxymethyl]cyclopropyl]methylcarbamic acid (PubChem CID 68532356) has the molecular formula C11H12BrFN2O3 and a molecular weight of 319.13 g/mol. Its IUPAC name is [1-[(5-bromo-6-fluoro-3-pyridinyl)oxymethyl]cyclopropyl]methylcarbamic acid.

Molecular Properties

Compound Name[1-[(5-bromo-6-fluoro-3-pyridinyl)oxymethyl]cyclopropyl]methylcarbamic acid
PubChem CID68532356
Molecular FormulaC11H12BrFN2O3
Molecular Weight319.13 g/mol
Exact Mass318.00
IUPAC Name[1-[(5-bromo-6-fluoro-3-pyridinyl)oxymethyl]cyclopropyl]methylcarbamic acid
SMILESO=C(O)NCC1(COc2cnc(F)c(Br)c2)CC1
InChIInChI=1S/C11H12BrFN2O3/c12-8-3-7(4-14-9(8)13)18-6-11(1-2-11)5-15-10(16)17/h3-4,15H,1-2,5-6H2,(H,16,17)
InChIKeyGRNQALOFMVILHF-UHFFFAOYSA-N
XLogP2.41
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.13
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[(5-bromo-6-fluoro-3-pyridinyl)oxymethyl]cyclopropyl]methylcarbamic acid?
The IUPAC name of [1-[(5-bromo-6-fluoro-3-pyridinyl)oxymethyl]cyclopropyl]methylcarbamic acid (CID 68532356) is [1-[(5-bromo-6-fluoro-3-pyridinyl)oxymethyl]cyclopropyl]methylcarbamic acid.
What is the SMILES notation for [1-[(5-bromo-6-fluoro-3-pyridinyl)oxymethyl]cyclopropyl]methylcarbamic acid?
The canonical SMILES for [1-[(5-bromo-6-fluoro-3-pyridinyl)oxymethyl]cyclopropyl]methylcarbamic acid is O=C(O)NCC1(COc2cnc(F)c(Br)c2)CC1.
What is the InChIKey of [1-[(5-bromo-6-fluoro-3-pyridinyl)oxymethyl]cyclopropyl]methylcarbamic acid?
The InChIKey is GRNQALOFMVILHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFN2O3/c12-8-3-7(4-14-9(8)13)18-6-11(1-2-11)5-15-10(16)17/h3-4,15H,1-2,5-6H2,(H,16,17).
What are the key properties of [1-[(5-bromo-6-fluoro-3-pyridinyl)oxymethyl]cyclopropyl]methylcarbamic acid?
[1-[(5-bromo-6-fluoro-3-pyridinyl)oxymethyl]cyclopropyl]methylcarbamic acid has a molecular weight of 319.13 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(5-bromo-6-fluoro-3-pyridinyl)oxymethyl]cyclopropyl]methylcarbamic acid is sourced from PubChem (CID 68532356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).