4-bromo-3-(2,3-dihydroxypropyl)-6-fluoro-2-hydroxybenzonitrile

C10H9BrFNO3 — CID 168942551

IUPAC4-bromo-3-(2,3-dihydroxypropyl)-6-fluoro-2-hydroxybenzonitrile
SMILESN#Cc1c(F)cc(Br)c(CC(O)CO)c1O
InChIInChI=1S/C10H9BrFNO3/c11-8-2-9(12)7(3-13)10(16)6(8)1-5(15)4-14/h2,5,14-16H,1,4H2
InChIKeyZWCJSFFDFAAPIC-UHFFFAOYSA-N
MW290.09 g/mol
LogP1.06
Rot. Bonds3

About 4-bromo-3-(2,3-dihydroxypropyl)-6-fluoro-2-hydroxybenzonitrile

4-bromo-3-(2,3-dihydroxypropyl)-6-fluoro-2-hydroxybenzonitrile (PubChem CID 168942551) has the molecular formula C10H9BrFNO3 and a molecular weight of 290.09 g/mol. Its IUPAC name is 4-bromo-3-(2,3-dihydroxypropyl)-6-fluoro-2-hydroxybenzonitrile.

Molecular Properties

Compound Name4-bromo-3-(2,3-dihydroxypropyl)-6-fluoro-2-hydroxybenzonitrile
PubChem CID168942551
Molecular FormulaC10H9BrFNO3
Molecular Weight290.09 g/mol
Exact Mass288.97
IUPAC Name4-bromo-3-(2,3-dihydroxypropyl)-6-fluoro-2-hydroxybenzonitrile
SMILESN#Cc1c(F)cc(Br)c(CC(O)CO)c1O
InChIInChI=1S/C10H9BrFNO3/c11-8-2-9(12)7(3-13)10(16)6(8)1-5(15)4-14/h2,5,14-16H,1,4H2
InChIKeyZWCJSFFDFAAPIC-UHFFFAOYSA-N
XLogP1.06
TPSA84.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.09
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-2,5-difluoro-6-hydroxybenzonitrile
CID 117339712
2-bromo-6-fluoro-4-hydroxybenzonitrile
CID 119017796
[5-bromo-2-cyano-3-hydroxy-4-(2-hydroxyethyl)phenyl]carbamic acid
CID 174234373
(2S)-3-(2,3,4,5,6-pentafluorophenyl)propane-1,2-diol
CID 125488813
2,4-dibromo-6-fluoro-3-methylbenzonitrile
CID 177254799
3,6-difluoro-2-hydroxybenzonitrile
CID 45083150
6-bromo-4-fluoro-2,3-dimethoxybenzonitrile
CID 117403749
2,6-difluoro-4-(3-hydroxyprop-1-enyl)benzonitrile
CID 169453655
3-bromo-2,4,6-trifluorobenzonitrile
CID 117344080
3-[(1R)-1-amino-3-hydroxypropyl]-6-fluoro-2-hydroxybenzonitrile
CID 131525644
5-bromo-3-fluoro-2-methoxy-6-methylbenzonitrile
CID 117361663
2-(5-bromo-2-cyano-3-fluorophenyl)acetic acid
CID 130866987

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(2,3-dihydroxypropyl)-6-fluoro-2-hydroxybenzonitrile?
The IUPAC name of 4-bromo-3-(2,3-dihydroxypropyl)-6-fluoro-2-hydroxybenzonitrile (CID 168942551) is 4-bromo-3-(2,3-dihydroxypropyl)-6-fluoro-2-hydroxybenzonitrile.
What is the SMILES notation for 4-bromo-3-(2,3-dihydroxypropyl)-6-fluoro-2-hydroxybenzonitrile?
The canonical SMILES for 4-bromo-3-(2,3-dihydroxypropyl)-6-fluoro-2-hydroxybenzonitrile is N#Cc1c(F)cc(Br)c(CC(O)CO)c1O.
What is the InChIKey of 4-bromo-3-(2,3-dihydroxypropyl)-6-fluoro-2-hydroxybenzonitrile?
The InChIKey is ZWCJSFFDFAAPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrFNO3/c11-8-2-9(12)7(3-13)10(16)6(8)1-5(15)4-14/h2,5,14-16H,1,4H2.
What are the key properties of 4-bromo-3-(2,3-dihydroxypropyl)-6-fluoro-2-hydroxybenzonitrile?
4-bromo-3-(2,3-dihydroxypropyl)-6-fluoro-2-hydroxybenzonitrile has a molecular weight of 290.09 g/mol, XLogP of 1.06, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(2,3-dihydroxypropyl)-6-fluoro-2-hydroxybenzonitrile is sourced from PubChem (CID 168942551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).