1,1,1,3-tetrachloro-3-nitrobutan-2-ol

C4H5Cl4NO3 — CID 119095722

IUPAC1,1,1,3-tetrachloro-3-nitrobutan-2-ol
SMILESCC(Cl)(C(O)C(Cl)(Cl)Cl)[N+](=O)[O-]
InChIInChI=1S/C4H5Cl4NO3/c1-3(5,9(11)12)2(10)4(6,7)8/h2,10H,1H3
InChIKeyZZBKGYSTXFWIRE-UHFFFAOYSA-N
MW256.90 g/mol
LogP1.95
Rot. Bonds2

About 1,1,1,3-tetrachloro-3-nitrobutan-2-ol

1,1,1,3-tetrachloro-3-nitrobutan-2-ol (PubChem CID 119095722) has the molecular formula C4H5Cl4NO3 and a molecular weight of 256.90 g/mol. Its IUPAC name is 1,1,1,3-tetrachloro-3-nitrobutan-2-ol.

Molecular Properties

Compound Name1,1,1,3-tetrachloro-3-nitrobutan-2-ol
PubChem CID119095722
Molecular FormulaC4H5Cl4NO3
Molecular Weight256.90 g/mol
Exact Mass254.90
IUPAC Name1,1,1,3-tetrachloro-3-nitrobutan-2-ol
SMILESCC(Cl)(C(O)C(Cl)(Cl)Cl)[N+](=O)[O-]
InChIInChI=1S/C4H5Cl4NO3/c1-3(5,9(11)12)2(10)4(6,7)8/h2,10H,1H3
InChIKeyZZBKGYSTXFWIRE-UHFFFAOYSA-N
XLogP1.95
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.90
LogP ≤ 51.95
H-Bond Donors ≤ 51
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

2-nitropropane-1,1,2-triol
CID 174858439
4-methyl-4-nitropentan-2-ol
CID 12028005
1-bromo-3-chloro-3-nitrobutane
CID 12512624
sulfane;trichloro(nitro)methane
CID 158062482
1-fluoro-1-nitroethanol
CID 19069852
(2S,3S)-2-methyl-2-nitrobutane-1,3-diol
CID 88645291
2,2-dimethylpropane trinitrate
CID 18674756
2-methyl-2-nitropropanebis(dithioic acid)
CID 118518456
2-bromo-2-nitropentan-3-ol
CID 87280074
2-fluoro-2,2-dinitroethane-1,1-diol
CID 57267178
magnesium;propan-2-ol;dinitrate
CID 172773063
2-methylpropan-2-ol;nickel(2+);dinitrate
CID 160793047

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3-tetrachloro-3-nitrobutan-2-ol?
The IUPAC name of 1,1,1,3-tetrachloro-3-nitrobutan-2-ol (CID 119095722) is 1,1,1,3-tetrachloro-3-nitrobutan-2-ol.
What is the SMILES notation for 1,1,1,3-tetrachloro-3-nitrobutan-2-ol?
The canonical SMILES for 1,1,1,3-tetrachloro-3-nitrobutan-2-ol is CC(Cl)(C(O)C(Cl)(Cl)Cl)[N+](=O)[O-].
What is the InChIKey of 1,1,1,3-tetrachloro-3-nitrobutan-2-ol?
The InChIKey is ZZBKGYSTXFWIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5Cl4NO3/c1-3(5,9(11)12)2(10)4(6,7)8/h2,10H,1H3.
What are the key properties of 1,1,1,3-tetrachloro-3-nitrobutan-2-ol?
1,1,1,3-tetrachloro-3-nitrobutan-2-ol has a molecular weight of 256.90 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3-tetrachloro-3-nitrobutan-2-ol is sourced from PubChem (CID 119095722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).