4-chloro-3-hydroxybutanenitrile;hydrate

C4H8ClNO2 — CID 139941560

IUPAC4-chloro-3-hydroxybutanenitrile;hydrate
SMILESN#CCC(O)CCl.O
InChIInChI=1S/C4H6ClNO.H2O/c5-3-4(7)1-2-6;/h4,7H,1,3H2;1H2
InChIKeyRCLBYBWSJITTJY-UHFFFAOYSA-N
MW137.57 g/mol
LogP-0.32
Rot. Bonds2

About 4-chloro-3-hydroxybutanenitrile;hydrate

4-chloro-3-hydroxybutanenitrile;hydrate (PubChem CID 139941560) has the molecular formula C4H8ClNO2 and a molecular weight of 137.57 g/mol. Its IUPAC name is 4-chloro-3-hydroxybutanenitrile;hydrate.

Molecular Properties

Compound Name4-chloro-3-hydroxybutanenitrile;hydrate
PubChem CID139941560
Molecular FormulaC4H8ClNO2
Molecular Weight137.57 g/mol
Exact Mass137.02
IUPAC Name4-chloro-3-hydroxybutanenitrile;hydrate
SMILESN#CCC(O)CCl.O
InChIInChI=1S/C4H6ClNO.H2O/c5-3-4(7)1-2-6;/h4,7H,1,3H2;1H2
InChIKeyRCLBYBWSJITTJY-UHFFFAOYSA-N
XLogP-0.32
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.57
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-hydroxybutanenitrile;hydrate?
The IUPAC name of 4-chloro-3-hydroxybutanenitrile;hydrate (CID 139941560) is 4-chloro-3-hydroxybutanenitrile;hydrate.
What is the SMILES notation for 4-chloro-3-hydroxybutanenitrile;hydrate?
The canonical SMILES for 4-chloro-3-hydroxybutanenitrile;hydrate is N#CCC(O)CCl.O.
What is the InChIKey of 4-chloro-3-hydroxybutanenitrile;hydrate?
The InChIKey is RCLBYBWSJITTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6ClNO.H2O/c5-3-4(7)1-2-6;/h4,7H,1,3H2;1H2.
What are the key properties of 4-chloro-3-hydroxybutanenitrile;hydrate?
4-chloro-3-hydroxybutanenitrile;hydrate has a molecular weight of 137.57 g/mol, XLogP of -0.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-hydroxybutanenitrile;hydrate is sourced from PubChem (CID 139941560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).