2-(5-fluoro-2-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)acetonitrile

C9H10FNO — CID 155066336

IUPAC2-(5-fluoro-2-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)acetonitrile
SMILESCC1C(F)=CC=C(O)C1CC#N
InChIInChI=1S/C9H10FNO/c1-6-7(4-5-11)9(12)3-2-8(6)10/h2-3,6-7,12H,4H2,1H3
InChIKeyREUCOSRAIHZFRA-UHFFFAOYSA-N
MW167.18 g/mol
LogP2.46
Rot. Bonds1

About 2-(5-fluoro-2-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)acetonitrile

2-(5-fluoro-2-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)acetonitrile (PubChem CID 155066336) has the molecular formula C9H10FNO and a molecular weight of 167.18 g/mol. Its IUPAC name is 2-(5-fluoro-2-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(5-fluoro-2-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)acetonitrile
PubChem CID155066336
Molecular FormulaC9H10FNO
Molecular Weight167.18 g/mol
Exact Mass167.07
IUPAC Name2-(5-fluoro-2-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)acetonitrile
SMILESCC1C(F)=CC=C(O)C1CC#N
InChIInChI=1S/C9H10FNO/c1-6-7(4-5-11)9(12)3-2-8(6)10/h2-3,6-7,12H,4H2,1H3
InChIKeyREUCOSRAIHZFRA-UHFFFAOYSA-N
XLogP2.46
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.18
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-2-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)acetonitrile?
The IUPAC name of 2-(5-fluoro-2-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)acetonitrile (CID 155066336) is 2-(5-fluoro-2-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)acetonitrile.
What is the SMILES notation for 2-(5-fluoro-2-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)acetonitrile?
The canonical SMILES for 2-(5-fluoro-2-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)acetonitrile is CC1C(F)=CC=C(O)C1CC#N.
What is the InChIKey of 2-(5-fluoro-2-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)acetonitrile?
The InChIKey is REUCOSRAIHZFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FNO/c1-6-7(4-5-11)9(12)3-2-8(6)10/h2-3,6-7,12H,4H2,1H3.
What are the key properties of 2-(5-fluoro-2-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)acetonitrile?
2-(5-fluoro-2-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)acetonitrile has a molecular weight of 167.18 g/mol, XLogP of 2.46, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-2-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)acetonitrile is sourced from PubChem (CID 155066336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).