(3-chloro-2-hydroxypropyl) nitrate

C3H6ClNO4 — CID 10931674

IUPAC(3-chloro-2-hydroxypropyl) nitrate
SMILESO=[N+]([O-])OCC(O)CCl
InChIInChI=1S/C3H6ClNO4/c4-1-3(6)2-9-5(7)8/h3,6H,1-2H2
InChIKeyQFYFHZRLNXOFHY-UHFFFAOYSA-N
MW155.54 g/mol
LogP-0.21
Rot. Bonds4

About (3-chloro-2-hydroxypropyl) nitrate

(3-chloro-2-hydroxypropyl) nitrate (PubChem CID 10931674) has the molecular formula C3H6ClNO4 and a molecular weight of 155.54 g/mol. Its IUPAC name is (3-chloro-2-hydroxypropyl) nitrate.

Molecular Properties

Compound Name(3-chloro-2-hydroxypropyl) nitrate
PubChem CID10931674
Molecular FormulaC3H6ClNO4
Molecular Weight155.54 g/mol
Exact Mass155.00
IUPAC Name(3-chloro-2-hydroxypropyl) nitrate
SMILESO=[N+]([O-])OCC(O)CCl
InChIInChI=1S/C3H6ClNO4/c4-1-3(6)2-9-5(7)8/h3,6H,1-2H2
InChIKeyQFYFHZRLNXOFHY-UHFFFAOYSA-N
XLogP-0.21
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.54
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-2-hydroxypropyl) nitrate?
The IUPAC name of (3-chloro-2-hydroxypropyl) nitrate (CID 10931674) is (3-chloro-2-hydroxypropyl) nitrate.
What is the SMILES notation for (3-chloro-2-hydroxypropyl) nitrate?
The canonical SMILES for (3-chloro-2-hydroxypropyl) nitrate is O=[N+]([O-])OCC(O)CCl.
What is the InChIKey of (3-chloro-2-hydroxypropyl) nitrate?
The InChIKey is QFYFHZRLNXOFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6ClNO4/c4-1-3(6)2-9-5(7)8/h3,6H,1-2H2.
What are the key properties of (3-chloro-2-hydroxypropyl) nitrate?
(3-chloro-2-hydroxypropyl) nitrate has a molecular weight of 155.54 g/mol, XLogP of -0.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2-hydroxypropyl) nitrate is sourced from PubChem (CID 10931674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).