propanoic acid;2,4,5-trichloro-6-hydroxybenzene-1,3-dicarbonitrile

C11H7Cl3N2O3 — CID 21152611

IUPACpropanoic acid;2,4,5-trichloro-6-hydroxybenzene-1,3-dicarbonitrile
SMILESCCC(=O)O.N#Cc1c(O)c(Cl)c(Cl)c(C#N)c1Cl
InChIInChI=1S/C8HCl3N2O.C3H6O2/c9-5-3(1-12)6(10)7(11)8(14)4(5)2-13;1-2-3(4)5/h14H;2H2,1H3,(H,4,5)
InChIKeyYRLHEJBGHNPHAN-UHFFFAOYSA-N
MW321.55 g/mol
LogP3.58
Rot. Bonds1

About propanoic acid;2,4,5-trichloro-6-hydroxybenzene-1,3-dicarbonitrile

propanoic acid;2,4,5-trichloro-6-hydroxybenzene-1,3-dicarbonitrile (PubChem CID 21152611) has the molecular formula C11H7Cl3N2O3 and a molecular weight of 321.55 g/mol. Its IUPAC name is propanoic acid;2,4,5-trichloro-6-hydroxybenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Namepropanoic acid;2,4,5-trichloro-6-hydroxybenzene-1,3-dicarbonitrile
PubChem CID21152611
Molecular FormulaC11H7Cl3N2O3
Molecular Weight321.55 g/mol
Exact Mass319.95
IUPAC Namepropanoic acid;2,4,5-trichloro-6-hydroxybenzene-1,3-dicarbonitrile
SMILESCCC(=O)O.N#Cc1c(O)c(Cl)c(Cl)c(C#N)c1Cl
InChIInChI=1S/C8HCl3N2O.C3H6O2/c9-5-3(1-12)6(10)7(11)8(14)4(5)2-13;1-2-3(4)5/h14H;2H2,1H3,(H,4,5)
InChIKeyYRLHEJBGHNPHAN-UHFFFAOYSA-N
XLogP3.58
TPSA105.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.55
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propanoic acid;2,4,5-trichloro-6-hydroxybenzene-1,3-dicarbonitrile?
The IUPAC name of propanoic acid;2,4,5-trichloro-6-hydroxybenzene-1,3-dicarbonitrile (CID 21152611) is propanoic acid;2,4,5-trichloro-6-hydroxybenzene-1,3-dicarbonitrile.
What is the SMILES notation for propanoic acid;2,4,5-trichloro-6-hydroxybenzene-1,3-dicarbonitrile?
The canonical SMILES for propanoic acid;2,4,5-trichloro-6-hydroxybenzene-1,3-dicarbonitrile is CCC(=O)O.N#Cc1c(O)c(Cl)c(Cl)c(C#N)c1Cl.
What is the InChIKey of propanoic acid;2,4,5-trichloro-6-hydroxybenzene-1,3-dicarbonitrile?
The InChIKey is YRLHEJBGHNPHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8HCl3N2O.C3H6O2/c9-5-3(1-12)6(10)7(11)8(14)4(5)2-13;1-2-3(4)5/h14H;2H2,1H3,(H,4,5).
What are the key properties of propanoic acid;2,4,5-trichloro-6-hydroxybenzene-1,3-dicarbonitrile?
propanoic acid;2,4,5-trichloro-6-hydroxybenzene-1,3-dicarbonitrile has a molecular weight of 321.55 g/mol, XLogP of 3.58, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propanoic acid;2,4,5-trichloro-6-hydroxybenzene-1,3-dicarbonitrile is sourced from PubChem (CID 21152611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).