1-(4-iodo-5-nitro-1H-pyrrol-2-yl)ethanone

C6H5IN2O3 — CID 101448626

IUPAC1-(4-iodo-5-nitro-1H-pyrrol-2-yl)ethanone
SMILESCC(=O)c1cc(I)c([N+](=O)[O-])[nH]1
InChIInChI=1S/C6H5IN2O3/c1-3(10)5-2-4(7)6(8-5)9(11)12/h2,8H,1H3
InChIKeyRDYUGHAOVPIGKV-UHFFFAOYSA-N
MW280.02 g/mol
LogP1.73
Rot. Bonds2

About 1-(4-iodo-5-nitro-1H-pyrrol-2-yl)ethanone

1-(4-iodo-5-nitro-1H-pyrrol-2-yl)ethanone (PubChem CID 101448626) has the molecular formula C6H5IN2O3 and a molecular weight of 280.02 g/mol. Its IUPAC name is 1-(4-iodo-5-nitro-1H-pyrrol-2-yl)ethanone.

Molecular Properties

Compound Name1-(4-iodo-5-nitro-1H-pyrrol-2-yl)ethanone
PubChem CID101448626
Molecular FormulaC6H5IN2O3
Molecular Weight280.02 g/mol
Exact Mass279.93
IUPAC Name1-(4-iodo-5-nitro-1H-pyrrol-2-yl)ethanone
SMILESCC(=O)c1cc(I)c([N+](=O)[O-])[nH]1
InChIInChI=1S/C6H5IN2O3/c1-3(10)5-2-4(7)6(8-5)9(11)12/h2,8H,1H3
InChIKeyRDYUGHAOVPIGKV-UHFFFAOYSA-N
XLogP1.73
TPSA76.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.02
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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

methyl 4-bromo-5-nitro-1H-pyrrole-2-carboxylate
CID 67263141
2,2,2-trichloro-1-(4-chloro-5-nitro-1H-pyrrol-2-yl)ethanone
CID 99986405
1-(2-bromo-3-iodo-5-nitrophenyl)ethanone
CID 131364205
1-(6-bromo-5-iodo-1H-indol-2-yl)ethanone
CID 135396326
5-acetyl-3-iodo-2-nitrobenzonitrile
CID 131308132
1-(6-iodo-3-methyl-2-nitrophenyl)ethanone
CID 171016530
1-(2-hydroxy-5-iodo-3-nitrophenyl)ethanone
CID 171026093
1-(3-hydroxy-5-iodo-2-nitrophenyl)ethanone
CID 171025971
1-[5-iodo-2-nitro-4-(trifluoromethyl)phenyl]ethanone
CID 171018023
3-acetyl-6-iodo-2-nitrobenzonitrile
CID 131305969
methyl 6-nitro-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carboxylate
CID 134660216
(2-iodo-5-nitrophenyl) acetate
CID 11347338

Frequently Asked Questions

What is the IUPAC name of 1-(4-iodo-5-nitro-1H-pyrrol-2-yl)ethanone?
The IUPAC name of 1-(4-iodo-5-nitro-1H-pyrrol-2-yl)ethanone (CID 101448626) is 1-(4-iodo-5-nitro-1H-pyrrol-2-yl)ethanone.
What is the SMILES notation for 1-(4-iodo-5-nitro-1H-pyrrol-2-yl)ethanone?
The canonical SMILES for 1-(4-iodo-5-nitro-1H-pyrrol-2-yl)ethanone is CC(=O)c1cc(I)c([N+](=O)[O-])[nH]1.
What is the InChIKey of 1-(4-iodo-5-nitro-1H-pyrrol-2-yl)ethanone?
The InChIKey is RDYUGHAOVPIGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5IN2O3/c1-3(10)5-2-4(7)6(8-5)9(11)12/h2,8H,1H3.
What are the key properties of 1-(4-iodo-5-nitro-1H-pyrrol-2-yl)ethanone?
1-(4-iodo-5-nitro-1H-pyrrol-2-yl)ethanone has a molecular weight of 280.02 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-iodo-5-nitro-1H-pyrrol-2-yl)ethanone is sourced from PubChem (CID 101448626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).