1,3-dichloropropan-2-yl nitrate

C3H5Cl2NO3 — CID 91999524

IUPAC1,3-dichloropropan-2-yl nitrate
SMILESO=[N+]([O-])OC(CCl)CCl
InChIInChI=1S/C3H5Cl2NO3/c4-1-3(2-5)9-6(7)8/h3H,1-2H2
InChIKeyNEOJKUBYYVPSEO-UHFFFAOYSA-N
MW173.98 g/mol
LogP1.04
Rot. Bonds4

About 1,3-dichloropropan-2-yl nitrate

1,3-dichloropropan-2-yl nitrate (PubChem CID 91999524) has the molecular formula C3H5Cl2NO3 and a molecular weight of 173.98 g/mol. Its IUPAC name is 1,3-dichloropropan-2-yl nitrate.

Molecular Properties

Compound Name1,3-dichloropropan-2-yl nitrate
PubChem CID91999524
Molecular FormulaC3H5Cl2NO3
Molecular Weight173.98 g/mol
Exact Mass172.96
IUPAC Name1,3-dichloropropan-2-yl nitrate
SMILESO=[N+]([O-])OC(CCl)CCl
InChIInChI=1S/C3H5Cl2NO3/c4-1-3(2-5)9-6(7)8/h3H,1-2H2
InChIKeyNEOJKUBYYVPSEO-UHFFFAOYSA-N
XLogP1.04
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.98
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1,3-dichloropropan-2-yl nitrate?
The IUPAC name of 1,3-dichloropropan-2-yl nitrate (CID 91999524) is 1,3-dichloropropan-2-yl nitrate.
What is the SMILES notation for 1,3-dichloropropan-2-yl nitrate?
The canonical SMILES for 1,3-dichloropropan-2-yl nitrate is O=[N+]([O-])OC(CCl)CCl.
What is the InChIKey of 1,3-dichloropropan-2-yl nitrate?
The InChIKey is NEOJKUBYYVPSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5Cl2NO3/c4-1-3(2-5)9-6(7)8/h3H,1-2H2.
What are the key properties of 1,3-dichloropropan-2-yl nitrate?
1,3-dichloropropan-2-yl nitrate has a molecular weight of 173.98 g/mol, XLogP of 1.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloropropan-2-yl nitrate is sourced from PubChem (CID 91999524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).