4-chloro-1-hydroxybutane-1,2,3-tricarbonitrile

C7H6ClN3O — CID 142726914

IUPAC4-chloro-1-hydroxybutane-1,2,3-tricarbonitrile
SMILESN#CC(O)C(C#N)C(C#N)CCl
InChIInChI=1S/C7H6ClN3O/c8-1-5(2-9)6(3-10)7(12)4-11/h5-7,12H,1H2
InChIKeyQMSZGZVEQLTPKM-UHFFFAOYSA-N
MW183.60 g/mol
LogP0.39
Rot. Bonds3

About 4-chloro-1-hydroxybutane-1,2,3-tricarbonitrile

4-chloro-1-hydroxybutane-1,2,3-tricarbonitrile (PubChem CID 142726914) has the molecular formula C7H6ClN3O and a molecular weight of 183.60 g/mol. Its IUPAC name is 4-chloro-1-hydroxybutane-1,2,3-tricarbonitrile.

Molecular Properties

Compound Name4-chloro-1-hydroxybutane-1,2,3-tricarbonitrile
PubChem CID142726914
Molecular FormulaC7H6ClN3O
Molecular Weight183.60 g/mol
Exact Mass183.02
IUPAC Name4-chloro-1-hydroxybutane-1,2,3-tricarbonitrile
SMILESN#CC(O)C(C#N)C(C#N)CCl
InChIInChI=1S/C7H6ClN3O/c8-1-5(2-9)6(3-10)7(12)4-11/h5-7,12H,1H2
InChIKeyQMSZGZVEQLTPKM-UHFFFAOYSA-N
XLogP0.39
TPSA91.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.60
LogP ≤ 50.39
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 4-chloro-1-hydroxybutane-1,2,3-tricarbonitrile?
The IUPAC name of 4-chloro-1-hydroxybutane-1,2,3-tricarbonitrile (CID 142726914) is 4-chloro-1-hydroxybutane-1,2,3-tricarbonitrile.
What is the SMILES notation for 4-chloro-1-hydroxybutane-1,2,3-tricarbonitrile?
The canonical SMILES for 4-chloro-1-hydroxybutane-1,2,3-tricarbonitrile is N#CC(O)C(C#N)C(C#N)CCl.
What is the InChIKey of 4-chloro-1-hydroxybutane-1,2,3-tricarbonitrile?
The InChIKey is QMSZGZVEQLTPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClN3O/c8-1-5(2-9)6(3-10)7(12)4-11/h5-7,12H,1H2.
What are the key properties of 4-chloro-1-hydroxybutane-1,2,3-tricarbonitrile?
4-chloro-1-hydroxybutane-1,2,3-tricarbonitrile has a molecular weight of 183.60 g/mol, XLogP of 0.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-hydroxybutane-1,2,3-tricarbonitrile is sourced from PubChem (CID 142726914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).