1,1,3-trichloro-1-nitropropan-2-one

C3H2Cl3NO3 — CID 11041940

IUPAC1,1,3-trichloro-1-nitropropan-2-one
SMILESO=C(CCl)C(Cl)(Cl)[N+](=O)[O-]
InChIInChI=1S/C3H2Cl3NO3/c4-1-2(8)3(5,6)7(9)10/h1H2
InChIKeyQYHHQTWCXZSBFM-UHFFFAOYSA-N
MW206.41 g/mol
LogP1.20
Rot. Bonds3

About 1,1,3-trichloro-1-nitropropan-2-one

1,1,3-trichloro-1-nitropropan-2-one (PubChem CID 11041940) has the molecular formula C3H2Cl3NO3 and a molecular weight of 206.41 g/mol. Its IUPAC name is 1,1,3-trichloro-1-nitropropan-2-one.

Molecular Properties

Compound Name1,1,3-trichloro-1-nitropropan-2-one
PubChem CID11041940
Molecular FormulaC3H2Cl3NO3
Molecular Weight206.41 g/mol
Exact Mass204.91
IUPAC Name1,1,3-trichloro-1-nitropropan-2-one
SMILESO=C(CCl)C(Cl)(Cl)[N+](=O)[O-]
InChIInChI=1S/C3H2Cl3NO3/c4-1-2(8)3(5,6)7(9)10/h1H2
InChIKeyQYHHQTWCXZSBFM-UHFFFAOYSA-N
XLogP1.20
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.41
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', '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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1-chloro-1,3-dinitro-1-phenylpropan-2-one
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beryllium bis(2-chloroacetate)
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2-chloroacetyl chloride;silane
CID 174549758
2-[chloro(difluoro)methyl]-2-nitropropane-1,3-diol
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CID 71411031

Frequently Asked Questions

What is the IUPAC name of 1,1,3-trichloro-1-nitropropan-2-one?
The IUPAC name of 1,1,3-trichloro-1-nitropropan-2-one (CID 11041940) is 1,1,3-trichloro-1-nitropropan-2-one.
What is the SMILES notation for 1,1,3-trichloro-1-nitropropan-2-one?
The canonical SMILES for 1,1,3-trichloro-1-nitropropan-2-one is O=C(CCl)C(Cl)(Cl)[N+](=O)[O-].
What is the InChIKey of 1,1,3-trichloro-1-nitropropan-2-one?
The InChIKey is QYHHQTWCXZSBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2Cl3NO3/c4-1-2(8)3(5,6)7(9)10/h1H2.
What are the key properties of 1,1,3-trichloro-1-nitropropan-2-one?
1,1,3-trichloro-1-nitropropan-2-one has a molecular weight of 206.41 g/mol, XLogP of 1.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3-trichloro-1-nitropropan-2-one is sourced from PubChem (CID 11041940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).