1,3-dichloro-1-nitrosopropane

C3H5Cl2NO — CID 89269470

IUPAC1,3-dichloro-1-nitrosopropane
SMILESO=NC(Cl)CCCl
InChIInChI=1S/C3H5Cl2NO/c4-2-1-3(5)6-7/h3H,1-2H2
InChIKeyBNQCHRMMOQJNPQ-UHFFFAOYSA-N
MW141.98 g/mol
LogP1.95
Rot. Bonds3

About 1,3-dichloro-1-nitrosopropane

1,3-dichloro-1-nitrosopropane (PubChem CID 89269470) has the molecular formula C3H5Cl2NO and a molecular weight of 141.98 g/mol. Its IUPAC name is 1,3-dichloro-1-nitrosopropane.

Molecular Properties

Compound Name1,3-dichloro-1-nitrosopropane
PubChem CID89269470
Molecular FormulaC3H5Cl2NO
Molecular Weight141.98 g/mol
Exact Mass140.97
IUPAC Name1,3-dichloro-1-nitrosopropane
SMILESO=NC(Cl)CCCl
InChIInChI=1S/C3H5Cl2NO/c4-2-1-3(5)6-7/h3H,1-2H2
InChIKeyBNQCHRMMOQJNPQ-UHFFFAOYSA-N
XLogP1.95
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.98
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-1-nitrosopropane?
The IUPAC name of 1,3-dichloro-1-nitrosopropane (CID 89269470) is 1,3-dichloro-1-nitrosopropane.
What is the SMILES notation for 1,3-dichloro-1-nitrosopropane?
The canonical SMILES for 1,3-dichloro-1-nitrosopropane is O=NC(Cl)CCCl.
What is the InChIKey of 1,3-dichloro-1-nitrosopropane?
The InChIKey is BNQCHRMMOQJNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5Cl2NO/c4-2-1-3(5)6-7/h3H,1-2H2.
What are the key properties of 1,3-dichloro-1-nitrosopropane?
1,3-dichloro-1-nitrosopropane has a molecular weight of 141.98 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-1-nitrosopropane is sourced from PubChem (CID 89269470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).