1,1,1-trichloro-3-nitropropane

C3H4Cl3NO2 — CID 22061819

IUPAC1,1,1-trichloro-3-nitropropane
SMILESO=[N+]([O-])CCC(Cl)(Cl)Cl
InChIInChI=1S/C3H4Cl3NO2/c4-3(5,6)1-2-7(8)9/h1-2H2
InChIKeyNNCAOGVANFMLII-UHFFFAOYSA-N
MW192.43 g/mol
LogP2.02
Rot. Bonds2

About 1,1,1-trichloro-3-nitropropane

1,1,1-trichloro-3-nitropropane (PubChem CID 22061819) has the molecular formula C3H4Cl3NO2 and a molecular weight of 192.43 g/mol. Its IUPAC name is 1,1,1-trichloro-3-nitropropane.

Molecular Properties

Compound Name1,1,1-trichloro-3-nitropropane
PubChem CID22061819
Molecular FormulaC3H4Cl3NO2
Molecular Weight192.43 g/mol
Exact Mass190.93
IUPAC Name1,1,1-trichloro-3-nitropropane
SMILESO=[N+]([O-])CCC(Cl)(Cl)Cl
InChIInChI=1S/C3H4Cl3NO2/c4-3(5,6)1-2-7(8)9/h1-2H2
InChIKeyNNCAOGVANFMLII-UHFFFAOYSA-N
XLogP2.02
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.43
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trichloro-3-nitropropane?
The IUPAC name of 1,1,1-trichloro-3-nitropropane (CID 22061819) is 1,1,1-trichloro-3-nitropropane.
What is the SMILES notation for 1,1,1-trichloro-3-nitropropane?
The canonical SMILES for 1,1,1-trichloro-3-nitropropane is O=[N+]([O-])CCC(Cl)(Cl)Cl.
What is the InChIKey of 1,1,1-trichloro-3-nitropropane?
The InChIKey is NNCAOGVANFMLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4Cl3NO2/c4-3(5,6)1-2-7(8)9/h1-2H2.
What are the key properties of 1,1,1-trichloro-3-nitropropane?
1,1,1-trichloro-3-nitropropane has a molecular weight of 192.43 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trichloro-3-nitropropane is sourced from PubChem (CID 22061819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).