ethane;1-[1-(2-nitrophenyl)pyrrol-2-yl]ethanone;prop-1-ene

C19H28N2O3 — CID 90730072

IUPACethane;1-[1-(2-nitrophenyl)pyrrol-2-yl]ethanone;prop-1-ene
SMILESC=CC.CC.CC.CC(=O)c1cccn1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H10N2O3.C3H6.2C2H6/c1-9(15)10-7-4-8-13(10)11-5-2-3-6-12(11)14(16)17;1-3-2;2*1-2/h2-8H,1H3;3H,1H2,2H3;2*1-2H3
InChIKeyDRTSXCOYJKSKDD-UHFFFAOYSA-N
MW332.44 g/mol
LogP5.83
Rot. Bonds3

About ethane;1-[1-(2-nitrophenyl)pyrrol-2-yl]ethanone;prop-1-ene

ethane;1-[1-(2-nitrophenyl)pyrrol-2-yl]ethanone;prop-1-ene (PubChem CID 90730072) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is ethane;1-[1-(2-nitrophenyl)pyrrol-2-yl]ethanone;prop-1-ene.

Molecular Properties

Compound Nameethane;1-[1-(2-nitrophenyl)pyrrol-2-yl]ethanone;prop-1-ene
PubChem CID90730072
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Nameethane;1-[1-(2-nitrophenyl)pyrrol-2-yl]ethanone;prop-1-ene
SMILESC=CC.CC.CC.CC(=O)c1cccn1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H10N2O3.C3H6.2C2H6/c1-9(15)10-7-4-8-13(10)11-5-2-3-6-12(11)14(16)17;1-3-2;2*1-2/h2-8H,1H3;3H,1H2,2H3;2*1-2H3
InChIKeyDRTSXCOYJKSKDD-UHFFFAOYSA-N
XLogP5.83
TPSA65.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.44
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

1-(2-nitrophenyl)pyrrole-2-carboxamide
CID 172778071
methyl 2-[[1-(2-nitrophenyl)pyrrole-2-carbonyl]amino]benzoate
CID 101355061
1-[1-[2-(2-nitrophenyl)ethyl]pyrrol-2-yl]ethanone
CID 79106811
ethane;methane;1-(2-nitrophenyl)ethanone
CID 161143607
2,2,2-trifluoro-1-[1-(4-methyl-2-nitrophenyl)pyrrol-2-yl]ethanone
CID 2742071
1-(2-nitrophenyl)phenanthro[9,10-b]pyrrole
CID 150782131
[(N'-methylcarbamimidoyl)amino]-methylidene-[1-(2-nitrophenyl)pyrrol-2-yl]azanium
CID 91241973
ethyl 1-(4-methyl-2-nitrophenyl)pyrrole-2-carboxylate
CID 170872126
N-[1-(2-nitrophenyl)pyrazol-3-yl]acetamide
CID 14615576
2-methyl-1-[[1-(2-nitrophenyl)pyrrol-2-yl]methylideneamino]guanidine
CID 74831606
1-(5-chloro-2-nitrophenyl)pyrrole-2-carbohydrazide
CID 101076119
1-methyl-2-nitrobenzene;prop-2-enoic acid
CID 159952950

Frequently Asked Questions

What is the IUPAC name of ethane;1-[1-(2-nitrophenyl)pyrrol-2-yl]ethanone;prop-1-ene?
The IUPAC name of ethane;1-[1-(2-nitrophenyl)pyrrol-2-yl]ethanone;prop-1-ene (CID 90730072) is ethane;1-[1-(2-nitrophenyl)pyrrol-2-yl]ethanone;prop-1-ene.
What is the SMILES notation for ethane;1-[1-(2-nitrophenyl)pyrrol-2-yl]ethanone;prop-1-ene?
The canonical SMILES for ethane;1-[1-(2-nitrophenyl)pyrrol-2-yl]ethanone;prop-1-ene is C=CC.CC.CC.CC(=O)c1cccn1-c1ccccc1[N+](=O)[O-].
What is the InChIKey of ethane;1-[1-(2-nitrophenyl)pyrrol-2-yl]ethanone;prop-1-ene?
The InChIKey is DRTSXCOYJKSKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O3.C3H6.2C2H6/c1-9(15)10-7-4-8-13(10)11-5-2-3-6-12(11)14(16)17;1-3-2;2*1-2/h2-8H,1H3;3H,1H2,2H3;2*1-2H3.
What are the key properties of ethane;1-[1-(2-nitrophenyl)pyrrol-2-yl]ethanone;prop-1-ene?
ethane;1-[1-(2-nitrophenyl)pyrrol-2-yl]ethanone;prop-1-ene has a molecular weight of 332.44 g/mol, XLogP of 5.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[1-(2-nitrophenyl)pyrrol-2-yl]ethanone;prop-1-ene is sourced from PubChem (CID 90730072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).