1-bromo-3-fluoro-5-isocyanato-2,4-dimethoxybenzene

C9H7BrFNO3 — CID 169355771

IUPAC1-bromo-3-fluoro-5-isocyanato-2,4-dimethoxybenzene
SMILESCOc1c(Br)cc(N=C=O)c(OC)c1F
InChIInChI=1S/C9H7BrFNO3/c1-14-8-5(10)3-6(12-4-13)9(15-2)7(8)11/h3H,1-2H3
InChIKeyWFCDNNOMTDYUQR-UHFFFAOYSA-N
MW276.06 g/mol
LogP2.57
Rot. Bonds3

About 1-bromo-3-fluoro-5-isocyanato-2,4-dimethoxybenzene

1-bromo-3-fluoro-5-isocyanato-2,4-dimethoxybenzene (PubChem CID 169355771) has the molecular formula C9H7BrFNO3 and a molecular weight of 276.06 g/mol. Its IUPAC name is 1-bromo-3-fluoro-5-isocyanato-2,4-dimethoxybenzene.

Molecular Properties

Compound Name1-bromo-3-fluoro-5-isocyanato-2,4-dimethoxybenzene
PubChem CID169355771
Molecular FormulaC9H7BrFNO3
Molecular Weight276.06 g/mol
Exact Mass274.96
IUPAC Name1-bromo-3-fluoro-5-isocyanato-2,4-dimethoxybenzene
SMILESCOc1c(Br)cc(N=C=O)c(OC)c1F
InChIInChI=1S/C9H7BrFNO3/c1-14-8-5(10)3-6(12-4-13)9(15-2)7(8)11/h3H,1-2H3
InChIKeyWFCDNNOMTDYUQR-UHFFFAOYSA-N
XLogP2.57
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.06
LogP ≤ 52.57
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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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-fluoro-5-isocyanato-2,4-dimethoxybenzene?
The IUPAC name of 1-bromo-3-fluoro-5-isocyanato-2,4-dimethoxybenzene (CID 169355771) is 1-bromo-3-fluoro-5-isocyanato-2,4-dimethoxybenzene.
What is the SMILES notation for 1-bromo-3-fluoro-5-isocyanato-2,4-dimethoxybenzene?
The canonical SMILES for 1-bromo-3-fluoro-5-isocyanato-2,4-dimethoxybenzene is COc1c(Br)cc(N=C=O)c(OC)c1F.
What is the InChIKey of 1-bromo-3-fluoro-5-isocyanato-2,4-dimethoxybenzene?
The InChIKey is WFCDNNOMTDYUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrFNO3/c1-14-8-5(10)3-6(12-4-13)9(15-2)7(8)11/h3H,1-2H3.
What are the key properties of 1-bromo-3-fluoro-5-isocyanato-2,4-dimethoxybenzene?
1-bromo-3-fluoro-5-isocyanato-2,4-dimethoxybenzene has a molecular weight of 276.06 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-fluoro-5-isocyanato-2,4-dimethoxybenzene is sourced from PubChem (CID 169355771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).