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

C12H12Cl3N3O3 — CID 90898397

IUPAC1-methylpyrrole;2,2,2-trichloro-1-(1-methyl-4-nitropyrrol-2-yl)ethanone
SMILESCn1cc([N+](=O)[O-])cc1C(=O)C(Cl)(Cl)Cl.Cn1cccc1
InChIInChI=1S/C7H5Cl3N2O3.C5H7N/c1-11-3-4(12(14)15)2-5(11)6(13)7(8,9)10;1-6-4-2-3-5-6/h2-3H,1H3;2-5H,1H3
InChIKeyXULJSIUWBBPAKT-UHFFFAOYSA-N
MW352.61 g/mol
LogP3.51
Rot. Bonds2

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

1-methylpyrrole;2,2,2-trichloro-1-(1-methyl-4-nitropyrrol-2-yl)ethanone (PubChem CID 90898397) has the molecular formula C12H12Cl3N3O3 and a molecular weight of 352.61 g/mol. Its IUPAC name is 1-methylpyrrole;2,2,2-trichloro-1-(1-methyl-4-nitropyrrol-2-yl)ethanone.

Molecular Properties

Compound Name1-methylpyrrole;2,2,2-trichloro-1-(1-methyl-4-nitropyrrol-2-yl)ethanone
PubChem CID90898397
Molecular FormulaC12H12Cl3N3O3
Molecular Weight352.61 g/mol
Exact Mass350.99
IUPAC Name1-methylpyrrole;2,2,2-trichloro-1-(1-methyl-4-nitropyrrol-2-yl)ethanone
SMILESCn1cc([N+](=O)[O-])cc1C(=O)C(Cl)(Cl)Cl.Cn1cccc1
InChIInChI=1S/C7H5Cl3N2O3.C5H7N/c1-11-3-4(12(14)15)2-5(11)6(13)7(8,9)10;1-6-4-2-3-5-6/h2-3H,1H3;2-5H,1H3
InChIKeyXULJSIUWBBPAKT-UHFFFAOYSA-N
XLogP3.51
TPSA70.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.61
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-nitro-1H-pyrrol-2-yl)ethan-1-one
CID 7018229
2,2,2-Trichloro-1-(1-methyl-4-nitro-1H-pyrrol-2-yl)ethan-1-one
CID 2759966
N-[4-[(Methyl)(4-nitrophenyl)amino]-1-methylpyrrole-2-carbonyl]pyrrolidine
CID 44568356
N-[4-[(Ethyl)(4-nitrophenyl)amino]-1-methylpyrrole-2-carbonyl]pyrrolidine
CID 44568381
N-[4-[(4-Nitrophenyl)(iso-propyl)amino]-1-methylpyrrole-2-carbonyl]pyrrolidine
CID 44568382
N-[3-(4-aminobutylamino)propyl]-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide
CID 14487186
2-chloro-1-(4-nitro-1H-pyrrol-2-yl)ethan-1-one
CID 4868351
1-methyl-4-nitro-N-phenyl-pyrrole-2-carboxamide
CID 18102032
1-(1-Methyl-4-nitro-1H-pyrrol-2-yl)ethan-1-one
CID 12345457
1-[1-(4-fluorobenzyl)-4-nitro-1H-pyrrol-2-yl]ethanone
CID 18363466
1-Methyl-4-nitro-1H-pyrrole-2-carbaldehyde
CID 12345441
1-Methyl-4-nitropyrrole-2-carbonyl azide
CID 12674399

Frequently Asked Questions

What is the IUPAC name of 1-methylpyrrole;2,2,2-trichloro-1-(1-methyl-4-nitropyrrol-2-yl)ethanone?
The IUPAC name of 1-methylpyrrole;2,2,2-trichloro-1-(1-methyl-4-nitropyrrol-2-yl)ethanone (CID 90898397) is 1-methylpyrrole;2,2,2-trichloro-1-(1-methyl-4-nitropyrrol-2-yl)ethanone.
What is the SMILES notation for 1-methylpyrrole;2,2,2-trichloro-1-(1-methyl-4-nitropyrrol-2-yl)ethanone?
The canonical SMILES for 1-methylpyrrole;2,2,2-trichloro-1-(1-methyl-4-nitropyrrol-2-yl)ethanone is Cn1cc([N+](=O)[O-])cc1C(=O)C(Cl)(Cl)Cl.Cn1cccc1.
What is the InChIKey of 1-methylpyrrole;2,2,2-trichloro-1-(1-methyl-4-nitropyrrol-2-yl)ethanone?
The InChIKey is XULJSIUWBBPAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5Cl3N2O3.C5H7N/c1-11-3-4(12(14)15)2-5(11)6(13)7(8,9)10;1-6-4-2-3-5-6/h2-3H,1H3;2-5H,1H3.
What are the key properties of 1-methylpyrrole;2,2,2-trichloro-1-(1-methyl-4-nitropyrrol-2-yl)ethanone?
1-methylpyrrole;2,2,2-trichloro-1-(1-methyl-4-nitropyrrol-2-yl)ethanone has a molecular weight of 352.61 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylpyrrole;2,2,2-trichloro-1-(1-methyl-4-nitropyrrol-2-yl)ethanone is sourced from PubChem (CID 90898397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).