[1-ethyl-4-(4-hydroxybutyl)pyrrol-2-yl]-(4-nitrophenyl)methanone

C17H20N2O4 — CID 10495611

IUPAC[1-ethyl-4-(4-hydroxybutyl)pyrrol-2-yl]-(4-nitrophenyl)methanone
SMILESCCn1cc(CCCCO)cc1C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H20N2O4/c1-2-18-12-13(5-3-4-10-20)11-16(18)17(21)14-6-8-15(9-7-14)19(22)23/h6-9,11-12,20H,2-5,10H2,1H3
InChIKeyZBTHYJZHLGKEBN-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.96
Rot. Bonds8

About [1-ethyl-4-(4-hydroxybutyl)pyrrol-2-yl]-(4-nitrophenyl)methanone

[1-ethyl-4-(4-hydroxybutyl)pyrrol-2-yl]-(4-nitrophenyl)methanone (PubChem CID 10495611) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is [1-ethyl-4-(4-hydroxybutyl)pyrrol-2-yl]-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name[1-ethyl-4-(4-hydroxybutyl)pyrrol-2-yl]-(4-nitrophenyl)methanone
PubChem CID10495611
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name[1-ethyl-4-(4-hydroxybutyl)pyrrol-2-yl]-(4-nitrophenyl)methanone
SMILESCCn1cc(CCCCO)cc1C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H20N2O4/c1-2-18-12-13(5-3-4-10-20)11-16(18)17(21)14-6-8-15(9-7-14)19(22)23/h6-9,11-12,20H,2-5,10H2,1H3
InChIKeyZBTHYJZHLGKEBN-UHFFFAOYSA-N
XLogP2.96
TPSA85.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-ethyl-4-(4-hydroxybutyl)pyrrol-2-yl]-(4-nitrophenyl)methanone?
The IUPAC name of [1-ethyl-4-(4-hydroxybutyl)pyrrol-2-yl]-(4-nitrophenyl)methanone (CID 10495611) is [1-ethyl-4-(4-hydroxybutyl)pyrrol-2-yl]-(4-nitrophenyl)methanone.
What is the SMILES notation for [1-ethyl-4-(4-hydroxybutyl)pyrrol-2-yl]-(4-nitrophenyl)methanone?
The canonical SMILES for [1-ethyl-4-(4-hydroxybutyl)pyrrol-2-yl]-(4-nitrophenyl)methanone is CCn1cc(CCCCO)cc1C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [1-ethyl-4-(4-hydroxybutyl)pyrrol-2-yl]-(4-nitrophenyl)methanone?
The InChIKey is ZBTHYJZHLGKEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-2-18-12-13(5-3-4-10-20)11-16(18)17(21)14-6-8-15(9-7-14)19(22)23/h6-9,11-12,20H,2-5,10H2,1H3.
What are the key properties of [1-ethyl-4-(4-hydroxybutyl)pyrrol-2-yl]-(4-nitrophenyl)methanone?
[1-ethyl-4-(4-hydroxybutyl)pyrrol-2-yl]-(4-nitrophenyl)methanone has a molecular weight of 316.36 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethyl-4-(4-hydroxybutyl)pyrrol-2-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 10495611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).