2,4,6-trihydroxy-3,5-dimethylbenzonitrile

C9H9NO3 — CID 166648023

IUPAC2,4,6-trihydroxy-3,5-dimethylbenzonitrile
SMILESCc1c(O)c(C)c(O)c(C#N)c1O
InChIInChI=1S/C9H9NO3/c1-4-7(11)5(2)9(13)6(3-10)8(4)12/h11-13H,1-2H3
InChIKeyHHITVPBPUGVZPA-UHFFFAOYSA-N
MW179.17 g/mol
LogP1.29
Rot. Bonds

About 2,4,6-trihydroxy-3,5-dimethylbenzonitrile

2,4,6-trihydroxy-3,5-dimethylbenzonitrile (PubChem CID 166648023) has the molecular formula C9H9NO3 and a molecular weight of 179.17 g/mol. Its IUPAC name is 2,4,6-trihydroxy-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name2,4,6-trihydroxy-3,5-dimethylbenzonitrile
PubChem CID166648023
Molecular FormulaC9H9NO3
Molecular Weight179.17 g/mol
Exact Mass179.06
IUPAC Name2,4,6-trihydroxy-3,5-dimethylbenzonitrile
SMILESCc1c(O)c(C)c(O)c(C#N)c1O
InChIInChI=1S/C9H9NO3/c1-4-7(11)5(2)9(13)6(3-10)8(4)12/h11-13H,1-2H3
InChIKeyHHITVPBPUGVZPA-UHFFFAOYSA-N
XLogP1.29
TPSA84.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-trihydroxy-3,5-dimethylbenzonitrile?
The IUPAC name of 2,4,6-trihydroxy-3,5-dimethylbenzonitrile (CID 166648023) is 2,4,6-trihydroxy-3,5-dimethylbenzonitrile.
What is the SMILES notation for 2,4,6-trihydroxy-3,5-dimethylbenzonitrile?
The canonical SMILES for 2,4,6-trihydroxy-3,5-dimethylbenzonitrile is Cc1c(O)c(C)c(O)c(C#N)c1O.
What is the InChIKey of 2,4,6-trihydroxy-3,5-dimethylbenzonitrile?
The InChIKey is HHITVPBPUGVZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3/c1-4-7(11)5(2)9(13)6(3-10)8(4)12/h11-13H,1-2H3.
What are the key properties of 2,4,6-trihydroxy-3,5-dimethylbenzonitrile?
2,4,6-trihydroxy-3,5-dimethylbenzonitrile has a molecular weight of 179.17 g/mol, XLogP of 1.29, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trihydroxy-3,5-dimethylbenzonitrile is sourced from PubChem (CID 166648023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).