ethyl 3-[1-methyl-4-(4-nitrophenyl)pyrrol-2-yl]propanoate

C16H18N2O4 — CID 135058989

IUPACethyl 3-[1-methyl-4-(4-nitrophenyl)pyrrol-2-yl]propanoate
SMILESCCOC(=O)CCc1cc(-c2ccc([N+](=O)[O-])cc2)cn1C
InChIInChI=1S/C16H18N2O4/c1-3-22-16(19)9-8-15-10-13(11-17(15)2)12-4-6-14(7-5-12)18(20)21/h4-7,10-11H,3,8-9H2,1-2H3
InChIKeyPFPKUAWCFBWVJQ-UHFFFAOYSA-N
MW302.33 g/mol
LogP3.10
Rot. Bonds6

About ethyl 3-[1-methyl-4-(4-nitrophenyl)pyrrol-2-yl]propanoate

ethyl 3-[1-methyl-4-(4-nitrophenyl)pyrrol-2-yl]propanoate (PubChem CID 135058989) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is ethyl 3-[1-methyl-4-(4-nitrophenyl)pyrrol-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[1-methyl-4-(4-nitrophenyl)pyrrol-2-yl]propanoate
PubChem CID135058989
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Nameethyl 3-[1-methyl-4-(4-nitrophenyl)pyrrol-2-yl]propanoate
SMILESCCOC(=O)CCc1cc(-c2ccc([N+](=O)[O-])cc2)cn1C
InChIInChI=1S/C16H18N2O4/c1-3-22-16(19)9-8-15-10-13(11-17(15)2)12-4-6-14(7-5-12)18(20)21/h4-7,10-11H,3,8-9H2,1-2H3
InChIKeyPFPKUAWCFBWVJQ-UHFFFAOYSA-N
XLogP3.10
TPSA74.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 53.10
H-Bond Donors ≤ 50
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 ethyl 3-[1-methyl-4-(4-nitrophenyl)pyrrol-2-yl]propanoate?
The IUPAC name of ethyl 3-[1-methyl-4-(4-nitrophenyl)pyrrol-2-yl]propanoate (CID 135058989) is ethyl 3-[1-methyl-4-(4-nitrophenyl)pyrrol-2-yl]propanoate.
What is the SMILES notation for ethyl 3-[1-methyl-4-(4-nitrophenyl)pyrrol-2-yl]propanoate?
The canonical SMILES for ethyl 3-[1-methyl-4-(4-nitrophenyl)pyrrol-2-yl]propanoate is CCOC(=O)CCc1cc(-c2ccc([N+](=O)[O-])cc2)cn1C.
What is the InChIKey of ethyl 3-[1-methyl-4-(4-nitrophenyl)pyrrol-2-yl]propanoate?
The InChIKey is PFPKUAWCFBWVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-3-22-16(19)9-8-15-10-13(11-17(15)2)12-4-6-14(7-5-12)18(20)21/h4-7,10-11H,3,8-9H2,1-2H3.
What are the key properties of ethyl 3-[1-methyl-4-(4-nitrophenyl)pyrrol-2-yl]propanoate?
ethyl 3-[1-methyl-4-(4-nitrophenyl)pyrrol-2-yl]propanoate has a molecular weight of 302.33 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-methyl-4-(4-nitrophenyl)pyrrol-2-yl]propanoate is sourced from PubChem (CID 135058989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).