2,2,2-trichloro-1-[4-(1,2,4-trihydroxybutyl)-1H-pyrrol-2-yl]ethanone

C10H12Cl3NO4 — CID 171872995

IUPAC2,2,2-trichloro-1-[4-(1,2,4-trihydroxybutyl)-1H-pyrrol-2-yl]ethanone
SMILESO=C(c1cc(C(O)C(O)CCO)c[nH]1)C(Cl)(Cl)Cl
InChIInChI=1S/C10H12Cl3NO4/c11-10(12,13)9(18)6-3-5(4-14-6)8(17)7(16)1-2-15/h3-4,7-8,14-17H,1-2H2
InChIKeyDCVXFFUALGWECR-UHFFFAOYSA-N
MW316.57 g/mol
LogP1.34
Rot. Bonds5

About 2,2,2-trichloro-1-[4-(1,2,4-trihydroxybutyl)-1H-pyrrol-2-yl]ethanone

2,2,2-trichloro-1-[4-(1,2,4-trihydroxybutyl)-1H-pyrrol-2-yl]ethanone (PubChem CID 171872995) has the molecular formula C10H12Cl3NO4 and a molecular weight of 316.57 g/mol. Its IUPAC name is 2,2,2-trichloro-1-[4-(1,2,4-trihydroxybutyl)-1H-pyrrol-2-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trichloro-1-[4-(1,2,4-trihydroxybutyl)-1H-pyrrol-2-yl]ethanone
PubChem CID171872995
Molecular FormulaC10H12Cl3NO4
Molecular Weight316.57 g/mol
Exact Mass314.98
IUPAC Name2,2,2-trichloro-1-[4-(1,2,4-trihydroxybutyl)-1H-pyrrol-2-yl]ethanone
SMILESO=C(c1cc(C(O)C(O)CCO)c[nH]1)C(Cl)(Cl)Cl
InChIInChI=1S/C10H12Cl3NO4/c11-10(12,13)9(18)6-3-5(4-14-6)8(17)7(16)1-2-15/h3-4,7-8,14-17H,1-2H2
InChIKeyDCVXFFUALGWECR-UHFFFAOYSA-N
XLogP1.34
TPSA93.55 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.57
LogP ≤ 51.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,4-dihydroxy-4-[5-(2,2,2-trichloroacetyl)-1H-pyrrol-3-yl]butanoic acid
CID 171878370
3-hydroxy-5-(1,2,4-trihydroxybutyl)-1H-pyridin-2-one
CID 171872063
1-(4-fluorophenyl)butane-1,2,4-triol
CID 171871723
2,2,2-trichloro-1-[4-(nitromethyl)-1H-pyrrol-2-yl]ethanone
CID 91303570
3,5-dihydroxy-4-(1,2,4-trihydroxybutyl)benzoic acid
CID 171872834
1-(3-chloro-5-hydroxyphenyl)butane-1,2,4-triol
CID 171871896
1-(3-tert-butyl-4-hydroxyphenyl)butane-1,2,4-triol
CID 171872892
methyl 2-chloro-5-(1,2,4-trihydroxybutyl)benzoate
CID 171872848
3-(1,2,4-trihydroxybutyl)benzamide
CID 171872426
4-(1,2-dihydroxy-4-sulfanylbutyl)-1H-pyrrole-2-carbaldehyde
CID 171873595
2-methyl-4-(1,2,4-trihydroxybutyl)benzoic acid
CID 171872602
1-(4-chloro-3-fluorophenyl)butane-1,2,4-triol
CID 171871880

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-1-[4-(1,2,4-trihydroxybutyl)-1H-pyrrol-2-yl]ethanone?
The IUPAC name of 2,2,2-trichloro-1-[4-(1,2,4-trihydroxybutyl)-1H-pyrrol-2-yl]ethanone (CID 171872995) is 2,2,2-trichloro-1-[4-(1,2,4-trihydroxybutyl)-1H-pyrrol-2-yl]ethanone.
What is the SMILES notation for 2,2,2-trichloro-1-[4-(1,2,4-trihydroxybutyl)-1H-pyrrol-2-yl]ethanone?
The canonical SMILES for 2,2,2-trichloro-1-[4-(1,2,4-trihydroxybutyl)-1H-pyrrol-2-yl]ethanone is O=C(c1cc(C(O)C(O)CCO)c[nH]1)C(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloro-1-[4-(1,2,4-trihydroxybutyl)-1H-pyrrol-2-yl]ethanone?
The InChIKey is DCVXFFUALGWECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Cl3NO4/c11-10(12,13)9(18)6-3-5(4-14-6)8(17)7(16)1-2-15/h3-4,7-8,14-17H,1-2H2.
What are the key properties of 2,2,2-trichloro-1-[4-(1,2,4-trihydroxybutyl)-1H-pyrrol-2-yl]ethanone?
2,2,2-trichloro-1-[4-(1,2,4-trihydroxybutyl)-1H-pyrrol-2-yl]ethanone has a molecular weight of 316.57 g/mol, XLogP of 1.34, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-1-[4-(1,2,4-trihydroxybutyl)-1H-pyrrol-2-yl]ethanone is sourced from PubChem (CID 171872995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).