1,1,1-trichloro-3-nitropent-2-ene

C5H6Cl3NO2 — CID 131879242

IUPAC1,1,1-trichloro-3-nitropent-2-ene
SMILESCCC(=CC(Cl)(Cl)Cl)[N+](=O)[O-]
InChIInChI=1S/C5H6Cl3NO2/c1-2-4(9(10)11)3-5(6,7)8/h3H,2H2,1H3
InChIKeyGHRVHNLCNGEHMV-UHFFFAOYSA-N
MW218.47 g/mol
LogP2.93
Rot. Bonds2

About 1,1,1-trichloro-3-nitropent-2-ene

1,1,1-trichloro-3-nitropent-2-ene (PubChem CID 131879242) has the molecular formula C5H6Cl3NO2 and a molecular weight of 218.47 g/mol. Its IUPAC name is 1,1,1-trichloro-3-nitropent-2-ene.

Molecular Properties

Compound Name1,1,1-trichloro-3-nitropent-2-ene
PubChem CID131879242
Molecular FormulaC5H6Cl3NO2
Molecular Weight218.47 g/mol
Exact Mass216.95
IUPAC Name1,1,1-trichloro-3-nitropent-2-ene
SMILESCCC(=CC(Cl)(Cl)Cl)[N+](=O)[O-]
InChIInChI=1S/C5H6Cl3NO2/c1-2-4(9(10)11)3-5(6,7)8/h3H,2H2,1H3
InChIKeyGHRVHNLCNGEHMV-UHFFFAOYSA-N
XLogP2.93
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.47
LogP ≤ 52.93
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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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trichloro-3-nitropent-2-ene?
The IUPAC name of 1,1,1-trichloro-3-nitropent-2-ene (CID 131879242) is 1,1,1-trichloro-3-nitropent-2-ene.
What is the SMILES notation for 1,1,1-trichloro-3-nitropent-2-ene?
The canonical SMILES for 1,1,1-trichloro-3-nitropent-2-ene is CCC(=CC(Cl)(Cl)Cl)[N+](=O)[O-].
What is the InChIKey of 1,1,1-trichloro-3-nitropent-2-ene?
The InChIKey is GHRVHNLCNGEHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6Cl3NO2/c1-2-4(9(10)11)3-5(6,7)8/h3H,2H2,1H3.
What are the key properties of 1,1,1-trichloro-3-nitropent-2-ene?
1,1,1-trichloro-3-nitropent-2-ene has a molecular weight of 218.47 g/mol, XLogP of 2.93, 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-nitropent-2-ene is sourced from PubChem (CID 131879242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).