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

C7H5Cl3N2O3 — CID 91303570

IUPAC2,2,2-trichloro-1-[4-(nitromethyl)-1H-pyrrol-2-yl]ethanone
SMILESO=C(c1cc(C[N+](=O)[O-])c[nH]1)C(Cl)(Cl)Cl
InChIInChI=1S/C7H5Cl3N2O3/c8-7(9,10)6(13)5-1-4(2-11-5)3-12(14)15/h1-2,11H,3H2
InChIKeyYJBLBBKOGUKLCI-UHFFFAOYSA-N
MW271.49 g/mol
LogP2.34
Rot. Bonds3

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

2,2,2-trichloro-1-[4-(nitromethyl)-1H-pyrrol-2-yl]ethanone (PubChem CID 91303570) has the molecular formula C7H5Cl3N2O3 and a molecular weight of 271.49 g/mol. Its IUPAC name is 2,2,2-trichloro-1-[4-(nitromethyl)-1H-pyrrol-2-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trichloro-1-[4-(nitromethyl)-1H-pyrrol-2-yl]ethanone
PubChem CID91303570
Molecular FormulaC7H5Cl3N2O3
Molecular Weight271.49 g/mol
Exact Mass269.94
IUPAC Name2,2,2-trichloro-1-[4-(nitromethyl)-1H-pyrrol-2-yl]ethanone
SMILESO=C(c1cc(C[N+](=O)[O-])c[nH]1)C(Cl)(Cl)Cl
InChIInChI=1S/C7H5Cl3N2O3/c8-7(9,10)6(13)5-1-4(2-11-5)3-12(14)15/h1-2,11H,3H2
InChIKeyYJBLBBKOGUKLCI-UHFFFAOYSA-N
XLogP2.34
TPSA76.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.49
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2,2,2-trichloro-1-(4-chloro-5-nitro-1H-pyrrol-2-yl)ethanone
CID 99986405
2,2,2-trichloro-1-(5-nitro-1H-pyrrol-2-yl)ethanone
CID 12066241
2,2,2-trichloro-1-[4-(1,2,4-trihydroxybutyl)-1H-pyrrol-2-yl]ethanone
CID 171872995
3,4-dihydroxy-4-[5-(2,2,2-trichloroacetyl)-1H-pyrrol-3-yl]butanoic acid
CID 171878370
2,2,2-trichloro-1-[4-(4-chlorobenzoyl)-1H-pyrrol-2-yl]ethanone
CID 2768553
N-[3-[5-(2,2,2-trichloroacetyl)-1H-pyrrol-3-yl]prop-2-enyl]acetamide
CID 169466120
2,2,2-trichloro-1-[4-(2,3-dichlorobenzoyl)-1H-pyrrol-2-yl]ethanone
CID 4271561
N-(3-chloro-2,2-dimethylpropyl)-4-nitro-1H-pyrrole-2-carboxamide
CID 115364680
4-ethyl-1H-pyrrole-2-carboxylic acid
CID 84648388
1-nitro-3,5-bis(nitromethyl)benzene
CID 20531408
methyl 4-[(tert-butylamino)methyl]-1H-pyrrole-2-carboxylate
CID 115684738
2,2,2-trichloro-1-(4-nitrophenyl)ethanone
CID 13050118

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-1-[4-(nitromethyl)-1H-pyrrol-2-yl]ethanone?
The IUPAC name of 2,2,2-trichloro-1-[4-(nitromethyl)-1H-pyrrol-2-yl]ethanone (CID 91303570) is 2,2,2-trichloro-1-[4-(nitromethyl)-1H-pyrrol-2-yl]ethanone.
What is the SMILES notation for 2,2,2-trichloro-1-[4-(nitromethyl)-1H-pyrrol-2-yl]ethanone?
The canonical SMILES for 2,2,2-trichloro-1-[4-(nitromethyl)-1H-pyrrol-2-yl]ethanone is O=C(c1cc(C[N+](=O)[O-])c[nH]1)C(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloro-1-[4-(nitromethyl)-1H-pyrrol-2-yl]ethanone?
The InChIKey is YJBLBBKOGUKLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5Cl3N2O3/c8-7(9,10)6(13)5-1-4(2-11-5)3-12(14)15/h1-2,11H,3H2.
What are the key properties of 2,2,2-trichloro-1-[4-(nitromethyl)-1H-pyrrol-2-yl]ethanone?
2,2,2-trichloro-1-[4-(nitromethyl)-1H-pyrrol-2-yl]ethanone has a molecular weight of 271.49 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-1-[4-(nitromethyl)-1H-pyrrol-2-yl]ethanone is sourced from PubChem (CID 91303570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).