1-chloro-3-hydroxypropane-1,2,3-tricarbonitrile

C6H4ClN3O — CID 142726881

IUPAC1-chloro-3-hydroxypropane-1,2,3-tricarbonitrile
SMILESN#CC(O)C(C#N)C(Cl)C#N
InChIInChI=1S/C6H4ClN3O/c7-5(2-9)4(1-8)6(11)3-10/h4-6,11H
InChIKeyQJNZEZCWVVOONL-UHFFFAOYSA-N
MW169.57 g/mol
LogP0.14
Rot. Bonds2

About 1-chloro-3-hydroxypropane-1,2,3-tricarbonitrile

1-chloro-3-hydroxypropane-1,2,3-tricarbonitrile (PubChem CID 142726881) has the molecular formula C6H4ClN3O and a molecular weight of 169.57 g/mol. Its IUPAC name is 1-chloro-3-hydroxypropane-1,2,3-tricarbonitrile.

Molecular Properties

Compound Name1-chloro-3-hydroxypropane-1,2,3-tricarbonitrile
PubChem CID142726881
Molecular FormulaC6H4ClN3O
Molecular Weight169.57 g/mol
Exact Mass169.00
IUPAC Name1-chloro-3-hydroxypropane-1,2,3-tricarbonitrile
SMILESN#CC(O)C(C#N)C(Cl)C#N
InChIInChI=1S/C6H4ClN3O/c7-5(2-9)4(1-8)6(11)3-10/h4-6,11H
InChIKeyQJNZEZCWVVOONL-UHFFFAOYSA-N
XLogP0.14
TPSA91.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.57
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-hydroxypropane-1,2,3-tricarbonitrile?
The IUPAC name of 1-chloro-3-hydroxypropane-1,2,3-tricarbonitrile (CID 142726881) is 1-chloro-3-hydroxypropane-1,2,3-tricarbonitrile.
What is the SMILES notation for 1-chloro-3-hydroxypropane-1,2,3-tricarbonitrile?
The canonical SMILES for 1-chloro-3-hydroxypropane-1,2,3-tricarbonitrile is N#CC(O)C(C#N)C(Cl)C#N.
What is the InChIKey of 1-chloro-3-hydroxypropane-1,2,3-tricarbonitrile?
The InChIKey is QJNZEZCWVVOONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClN3O/c7-5(2-9)4(1-8)6(11)3-10/h4-6,11H.
What are the key properties of 1-chloro-3-hydroxypropane-1,2,3-tricarbonitrile?
1-chloro-3-hydroxypropane-1,2,3-tricarbonitrile has a molecular weight of 169.57 g/mol, XLogP of 0.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-hydroxypropane-1,2,3-tricarbonitrile is sourced from PubChem (CID 142726881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).