4-[1-ethyl-5-(4-nitrobenzoyl)pyrrol-3-yl]butanoic acid

C17H18N2O5 — CID 10592516

IUPAC4-[1-ethyl-5-(4-nitrobenzoyl)pyrrol-3-yl]butanoic acid
SMILESCCn1cc(CCCC(=O)O)cc1C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H18N2O5/c1-2-18-11-12(4-3-5-16(20)21)10-15(18)17(22)13-6-8-14(9-7-13)19(23)24/h6-11H,2-5H2,1H3,(H,20,21)
InChIKeyQZMJSDJPFZEEPA-UHFFFAOYSA-N
MW330.34 g/mol
LogP3.05
Rot. Bonds8

About 4-[1-ethyl-5-(4-nitrobenzoyl)pyrrol-3-yl]butanoic acid

4-[1-ethyl-5-(4-nitrobenzoyl)pyrrol-3-yl]butanoic acid (PubChem CID 10592516) has the molecular formula C17H18N2O5 and a molecular weight of 330.34 g/mol. Its IUPAC name is 4-[1-ethyl-5-(4-nitrobenzoyl)pyrrol-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[1-ethyl-5-(4-nitrobenzoyl)pyrrol-3-yl]butanoic acid
PubChem CID10592516
Molecular FormulaC17H18N2O5
Molecular Weight330.34 g/mol
Exact Mass330.12
IUPAC Name4-[1-ethyl-5-(4-nitrobenzoyl)pyrrol-3-yl]butanoic acid
SMILESCCn1cc(CCCC(=O)O)cc1C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H18N2O5/c1-2-18-11-12(4-3-5-16(20)21)10-15(18)17(22)13-6-8-14(9-7-13)19(23)24/h6-11H,2-5H2,1H3,(H,20,21)
InChIKeyQZMJSDJPFZEEPA-UHFFFAOYSA-N
XLogP3.05
TPSA102.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 4-[1-ethyl-5-(4-nitrobenzoyl)pyrrol-3-yl]butanoic acid?
The IUPAC name of 4-[1-ethyl-5-(4-nitrobenzoyl)pyrrol-3-yl]butanoic acid (CID 10592516) is 4-[1-ethyl-5-(4-nitrobenzoyl)pyrrol-3-yl]butanoic acid.
What is the SMILES notation for 4-[1-ethyl-5-(4-nitrobenzoyl)pyrrol-3-yl]butanoic acid?
The canonical SMILES for 4-[1-ethyl-5-(4-nitrobenzoyl)pyrrol-3-yl]butanoic acid is CCn1cc(CCCC(=O)O)cc1C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-[1-ethyl-5-(4-nitrobenzoyl)pyrrol-3-yl]butanoic acid?
The InChIKey is QZMJSDJPFZEEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5/c1-2-18-11-12(4-3-5-16(20)21)10-15(18)17(22)13-6-8-14(9-7-13)19(23)24/h6-11H,2-5H2,1H3,(H,20,21).
What are the key properties of 4-[1-ethyl-5-(4-nitrobenzoyl)pyrrol-3-yl]butanoic acid?
4-[1-ethyl-5-(4-nitrobenzoyl)pyrrol-3-yl]butanoic acid has a molecular weight of 330.34 g/mol, XLogP of 3.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-ethyl-5-(4-nitrobenzoyl)pyrrol-3-yl]butanoic acid is sourced from PubChem (CID 10592516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).