2-(5-nitro-1H-pyrrol-2-yl)-1-phenylethanone

C12H10N2O3 — CID 178070733

IUPAC2-(5-nitro-1H-pyrrol-2-yl)-1-phenylethanone
SMILESO=C(Cc1ccc([N+](=O)[O-])[nH]1)c1ccccc1
InChIInChI=1S/C12H10N2O3/c15-11(9-4-2-1-3-5-9)8-10-6-7-12(13-10)14(16)17/h1-7,13H,8H2
InChIKeyRXQPETSRFDHKOJ-UHFFFAOYSA-N
MW230.22 g/mol
LogP2.35
Rot. Bonds4

About 2-(5-nitro-1H-pyrrol-2-yl)-1-phenylethanone

2-(5-nitro-1H-pyrrol-2-yl)-1-phenylethanone (PubChem CID 178070733) has the molecular formula C12H10N2O3 and a molecular weight of 230.22 g/mol. Its IUPAC name is 2-(5-nitro-1H-pyrrol-2-yl)-1-phenylethanone.

Molecular Properties

Compound Name2-(5-nitro-1H-pyrrol-2-yl)-1-phenylethanone
PubChem CID178070733
Molecular FormulaC12H10N2O3
Molecular Weight230.22 g/mol
Exact Mass230.07
IUPAC Name2-(5-nitro-1H-pyrrol-2-yl)-1-phenylethanone
SMILESO=C(Cc1ccc([N+](=O)[O-])[nH]1)c1ccccc1
InChIInChI=1S/C12H10N2O3/c15-11(9-4-2-1-3-5-9)8-10-6-7-12(13-10)14(16)17/h1-7,13H,8H2
InChIKeyRXQPETSRFDHKOJ-UHFFFAOYSA-N
XLogP2.35
TPSA76.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-nitrophenyl)-1-phenylethanone
CID 2754368
2-(2,4-dinitro-5-phenacylphenyl)-1-phenylethanone
CID 2748910
2-(4-iodo-2-nitrophenyl)-1-phenylethanone
CID 66080564
2-(5-bromo-2,4-dinitrophenyl)-1-phenylethanone
CID 135005070
2-[2-nitro-3-(2-nitro-3-phenacylphenyl)sulfonylphenyl]-1-phenylethanone
CID 54268944
2-(4-bromo-2-nitrophenyl)-1-phenylethanone
CID 63198831
6-phenacyl-1H-1,3,5-triazine-2,4-dione
CID 17065353
chromium(2+);tris(3-oxo-3-phenylpropanoate)
CID 20833080
silver 3-oxo-3-phenylpropanoate
CID 86633512
2-(3-methoxy-4-nitrophenyl)-1-phenylethanone
CID 63676279
bis(1,3-diphenylpropane-1,3-dione);zinc
CID 67929938
1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423

Frequently Asked Questions

What is the IUPAC name of 2-(5-nitro-1H-pyrrol-2-yl)-1-phenylethanone?
The IUPAC name of 2-(5-nitro-1H-pyrrol-2-yl)-1-phenylethanone (CID 178070733) is 2-(5-nitro-1H-pyrrol-2-yl)-1-phenylethanone.
What is the SMILES notation for 2-(5-nitro-1H-pyrrol-2-yl)-1-phenylethanone?
The canonical SMILES for 2-(5-nitro-1H-pyrrol-2-yl)-1-phenylethanone is O=C(Cc1ccc([N+](=O)[O-])[nH]1)c1ccccc1.
What is the InChIKey of 2-(5-nitro-1H-pyrrol-2-yl)-1-phenylethanone?
The InChIKey is RXQPETSRFDHKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O3/c15-11(9-4-2-1-3-5-9)8-10-6-7-12(13-10)14(16)17/h1-7,13H,8H2.
What are the key properties of 2-(5-nitro-1H-pyrrol-2-yl)-1-phenylethanone?
2-(5-nitro-1H-pyrrol-2-yl)-1-phenylethanone has a molecular weight of 230.22 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-nitro-1H-pyrrol-2-yl)-1-phenylethanone is sourced from PubChem (CID 178070733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).