5-bromo-3-fluoro-2-methoxy-6-methylbenzonitrile

C9H7BrFNO — CID 117361663

IUPAC5-bromo-3-fluoro-2-methoxy-6-methylbenzonitrile
SMILESCOc1c(F)cc(Br)c(C)c1C#N
InChIInChI=1S/C9H7BrFNO/c1-5-6(4-12)9(13-2)8(11)3-7(5)10/h3H,1-2H3
InChIKeyNZPSEYOFMAKAKR-UHFFFAOYSA-N
MW244.06 g/mol
LogP2.78
Rot. Bonds1

About 5-bromo-3-fluoro-2-methoxy-6-methylbenzonitrile

5-bromo-3-fluoro-2-methoxy-6-methylbenzonitrile (PubChem CID 117361663) has the molecular formula C9H7BrFNO and a molecular weight of 244.06 g/mol. Its IUPAC name is 5-bromo-3-fluoro-2-methoxy-6-methylbenzonitrile.

Molecular Properties

Compound Name5-bromo-3-fluoro-2-methoxy-6-methylbenzonitrile
PubChem CID117361663
Molecular FormulaC9H7BrFNO
Molecular Weight244.06 g/mol
Exact Mass242.97
IUPAC Name5-bromo-3-fluoro-2-methoxy-6-methylbenzonitrile
SMILESCOc1c(F)cc(Br)c(C)c1C#N
InChIInChI=1S/C9H7BrFNO/c1-5-6(4-12)9(13-2)8(11)3-7(5)10/h3H,1-2H3
InChIKeyNZPSEYOFMAKAKR-UHFFFAOYSA-N
XLogP2.78
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.06
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-fluoro-2-methoxy-6-methylbenzonitrile?
The IUPAC name of 5-bromo-3-fluoro-2-methoxy-6-methylbenzonitrile (CID 117361663) is 5-bromo-3-fluoro-2-methoxy-6-methylbenzonitrile.
What is the SMILES notation for 5-bromo-3-fluoro-2-methoxy-6-methylbenzonitrile?
The canonical SMILES for 5-bromo-3-fluoro-2-methoxy-6-methylbenzonitrile is COc1c(F)cc(Br)c(C)c1C#N.
What is the InChIKey of 5-bromo-3-fluoro-2-methoxy-6-methylbenzonitrile?
The InChIKey is NZPSEYOFMAKAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrFNO/c1-5-6(4-12)9(13-2)8(11)3-7(5)10/h3H,1-2H3.
What are the key properties of 5-bromo-3-fluoro-2-methoxy-6-methylbenzonitrile?
5-bromo-3-fluoro-2-methoxy-6-methylbenzonitrile has a molecular weight of 244.06 g/mol, XLogP of 2.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-fluoro-2-methoxy-6-methylbenzonitrile is sourced from PubChem (CID 117361663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).