(5S,6S)-4-fluoro-5,6-dihydroxycyclohexa-1,3-diene-1-carbonitrile

C7H6FNO2 — CID 102381645

IUPAC(5S,6S)-4-fluoro-5,6-dihydroxycyclohexa-1,3-diene-1-carbonitrile
SMILESN#CC1=CC=C(F)[C@@H](O)[C@H]1O
InChIInChI=1S/C7H6FNO2/c8-5-2-1-4(3-9)6(10)7(5)11/h1-2,6-7,10-11H/t6-,7+/m0/s1
InChIKeyQWJJTJPXRCOMLW-NKWVEPMBSA-N
MW155.13 g/mol
LogP0.03
Rot. Bonds

About (5S,6S)-4-fluoro-5,6-dihydroxycyclohexa-1,3-diene-1-carbonitrile

(5S,6S)-4-fluoro-5,6-dihydroxycyclohexa-1,3-diene-1-carbonitrile (PubChem CID 102381645) has the molecular formula C7H6FNO2 and a molecular weight of 155.13 g/mol. Its IUPAC name is (5S,6S)-4-fluoro-5,6-dihydroxycyclohexa-1,3-diene-1-carbonitrile.

Molecular Properties

Compound Name(5S,6S)-4-fluoro-5,6-dihydroxycyclohexa-1,3-diene-1-carbonitrile
PubChem CID102381645
Molecular FormulaC7H6FNO2
Molecular Weight155.13 g/mol
Exact Mass155.04
IUPAC Name(5S,6S)-4-fluoro-5,6-dihydroxycyclohexa-1,3-diene-1-carbonitrile
SMILESN#CC1=CC=C(F)[C@@H](O)[C@H]1O
InChIInChI=1S/C7H6FNO2/c8-5-2-1-4(3-9)6(10)7(5)11/h1-2,6-7,10-11H/t6-,7+/m0/s1
InChIKeyQWJJTJPXRCOMLW-NKWVEPMBSA-N
XLogP0.03
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.13
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S,6S)-4-fluoro-5,6-dihydroxycyclohexa-1,3-diene-1-carbonitrile?
The IUPAC name of (5S,6S)-4-fluoro-5,6-dihydroxycyclohexa-1,3-diene-1-carbonitrile (CID 102381645) is (5S,6S)-4-fluoro-5,6-dihydroxycyclohexa-1,3-diene-1-carbonitrile.
What is the SMILES notation for (5S,6S)-4-fluoro-5,6-dihydroxycyclohexa-1,3-diene-1-carbonitrile?
The canonical SMILES for (5S,6S)-4-fluoro-5,6-dihydroxycyclohexa-1,3-diene-1-carbonitrile is N#CC1=CC=C(F)[C@@H](O)[C@H]1O.
What is the InChIKey of (5S,6S)-4-fluoro-5,6-dihydroxycyclohexa-1,3-diene-1-carbonitrile?
The InChIKey is QWJJTJPXRCOMLW-NKWVEPMBSA-N. The full InChI is InChI=1S/C7H6FNO2/c8-5-2-1-4(3-9)6(10)7(5)11/h1-2,6-7,10-11H/t6-,7+/m0/s1.
What are the key properties of (5S,6S)-4-fluoro-5,6-dihydroxycyclohexa-1,3-diene-1-carbonitrile?
(5S,6S)-4-fluoro-5,6-dihydroxycyclohexa-1,3-diene-1-carbonitrile has a molecular weight of 155.13 g/mol, XLogP of 0.03, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-4-fluoro-5,6-dihydroxycyclohexa-1,3-diene-1-carbonitrile is sourced from PubChem (CID 102381645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).