2,2,2-trichloro-1-(1-methyl-4-nitropyrrol-2-yl)ethanone

C7H5Cl3N2O3 — CID 2759966

IUPAC2,2,2-trichloro-1-(1-methyl-4-nitropyrrol-2-yl)ethanone
SMILESCn1cc([N+](=O)[O-])cc1C(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C7H5Cl3N2O3/c1-11-3-4(12(14)15)2-5(11)6(13)7(8,9)10/h2-3H,1H3
InChIKeyWASYNLWEPOHNBM-UHFFFAOYSA-N
MW271.49 g/mol
LogP2.49
Rot. Bonds2

About 2,2,2-trichloro-1-(1-methyl-4-nitropyrrol-2-yl)ethanone

2,2,2-trichloro-1-(1-methyl-4-nitropyrrol-2-yl)ethanone (PubChem CID 2759966) has the molecular formula C7H5Cl3N2O3 and a molecular weight of 271.49 g/mol. Its IUPAC name is 2,2,2-trichloro-1-(1-methyl-4-nitropyrrol-2-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trichloro-1-(1-methyl-4-nitropyrrol-2-yl)ethanone
PubChem CID2759966
Molecular FormulaC7H5Cl3N2O3
Molecular Weight271.49 g/mol
Exact Mass269.94
IUPAC Name2,2,2-trichloro-1-(1-methyl-4-nitropyrrol-2-yl)ethanone
SMILESCn1cc([N+](=O)[O-])cc1C(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C7H5Cl3N2O3/c1-11-3-4(12(14)15)2-5(11)6(13)7(8,9)10/h2-3H,1H3
InChIKeyWASYNLWEPOHNBM-UHFFFAOYSA-N
XLogP2.49
TPSA65.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.49
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

CID 2777164
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CID 7018229
CID 7018229
CID 36065
CID 36065
CID 14487178
CID 14487178
CID 368828
CID 368828
CID 4868351
CID 4868351
CID 18102032
CID 18102032
CID 12345457
CID 12345457
CID 129237232
CID 129237232
CID 368827
CID 368827
CID 8934580
CID 8934580
CID 12345441
CID 12345441

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-1-(1-methyl-4-nitropyrrol-2-yl)ethanone?
The IUPAC name of 2,2,2-trichloro-1-(1-methyl-4-nitropyrrol-2-yl)ethanone (CID 2759966) is 2,2,2-trichloro-1-(1-methyl-4-nitropyrrol-2-yl)ethanone.
What is the SMILES notation for 2,2,2-trichloro-1-(1-methyl-4-nitropyrrol-2-yl)ethanone?
The canonical SMILES for 2,2,2-trichloro-1-(1-methyl-4-nitropyrrol-2-yl)ethanone is Cn1cc([N+](=O)[O-])cc1C(=O)C(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloro-1-(1-methyl-4-nitropyrrol-2-yl)ethanone?
The InChIKey is WASYNLWEPOHNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5Cl3N2O3/c1-11-3-4(12(14)15)2-5(11)6(13)7(8,9)10/h2-3H,1H3.
What are the key properties of 2,2,2-trichloro-1-(1-methyl-4-nitropyrrol-2-yl)ethanone?
2,2,2-trichloro-1-(1-methyl-4-nitropyrrol-2-yl)ethanone has a molecular weight of 271.49 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-1-(1-methyl-4-nitropyrrol-2-yl)ethanone is sourced from PubChem (CID 2759966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).