ethyl 2-acetyl-5-ethoxy-5-hydroxy-4-nitro-3-(1H-pyrrol-2-yl)pent-4-enoate

C15H20N2O7 — CID 152756132

IUPACethyl 2-acetyl-5-ethoxy-5-hydroxy-4-nitro-3-(1H-pyrrol-2-yl)pent-4-enoate
SMILESCCOC(=O)C(C(C)=O)C(C(=C(O)OCC)[N+](=O)[O-])c1ccc[nH]1
InChIInChI=1S/C15H20N2O7/c1-4-23-14(19)11(9(3)18)12(10-7-6-8-16-10)13(17(21)22)15(20)24-5-2/h6-8,11-12,16,20H,4-5H2,1-3H3
InChIKeyQIFUTIJNIWVFNG-UHFFFAOYSA-N
MW340.33 g/mol
LogP1.91
Rot. Bonds9

About ethyl 2-acetyl-5-ethoxy-5-hydroxy-4-nitro-3-(1H-pyrrol-2-yl)pent-4-enoate

ethyl 2-acetyl-5-ethoxy-5-hydroxy-4-nitro-3-(1H-pyrrol-2-yl)pent-4-enoate (PubChem CID 152756132) has the molecular formula C15H20N2O7 and a molecular weight of 340.33 g/mol. Its IUPAC name is ethyl 2-acetyl-5-ethoxy-5-hydroxy-4-nitro-3-(1H-pyrrol-2-yl)pent-4-enoate.

Molecular Properties

Compound Nameethyl 2-acetyl-5-ethoxy-5-hydroxy-4-nitro-3-(1H-pyrrol-2-yl)pent-4-enoate
PubChem CID152756132
Molecular FormulaC15H20N2O7
Molecular Weight340.33 g/mol
Exact Mass340.13
IUPAC Nameethyl 2-acetyl-5-ethoxy-5-hydroxy-4-nitro-3-(1H-pyrrol-2-yl)pent-4-enoate
SMILESCCOC(=O)C(C(C)=O)C(C(=C(O)OCC)[N+](=O)[O-])c1ccc[nH]1
InChIInChI=1S/C15H20N2O7/c1-4-23-14(19)11(9(3)18)12(10-7-6-8-16-10)13(17(21)22)15(20)24-5-2/h6-8,11-12,16,20H,4-5H2,1-3H3
InChIKeyQIFUTIJNIWVFNG-UHFFFAOYSA-N
XLogP1.91
TPSA131.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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

diethyl 2-[bis(1H-pyrrol-2-yl)methyl]propanedioate
CID 86039346
ethyl 2-acetyl-3-(3-chlorophenyl)-5-hydroxy-5-methoxy-4-nitropent-4-enoate
CID 152756126
ethyl (2S,3R)-2,3-dihydroxy-3-(1H-pyrrol-2-yl)propanoate
CID 101221503
ethyl (3R)-3-amino-2-fluoro-3-(1H-pyrrol-2-yl)propanoate
CID 171240215
ethyl 2,3-dihydroxy-3-(1H-pyrrol-2-yl)propanoate
CID 171867443
ethyl (3R)-3-amino-2-fluoro-3-(1H-pyrrol-2-yl)propanoate;hydrochloride
CID 171240216
butyl 2-acetyl-5-hydroxy-5-methoxy-3-(2-methylsulfonylphenyl)-4-nitropent-4-enoate
CID 152756122
4-ethoxycarbonyl-N-hydroxy-5-oxo-3-thiophen-2-ylhexan-2-imine oxide
CID 13380749
ethyl 2-acetyl-3-(4-nitrophenyl)butanoate
CID 18371049
ethyl 2-acetyl-3-(2-methoxyphenyl)-4-nitrobutanoate
CID 25228165
(2R)-2-methoxy-2-(1H-pyrrol-2-yl)acetic acid
CID 170443504
2-ethoxycarbonyl-4-nitro-3-phenylbutanoate
CID 23070417

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyl-5-ethoxy-5-hydroxy-4-nitro-3-(1H-pyrrol-2-yl)pent-4-enoate?
The IUPAC name of ethyl 2-acetyl-5-ethoxy-5-hydroxy-4-nitro-3-(1H-pyrrol-2-yl)pent-4-enoate (CID 152756132) is ethyl 2-acetyl-5-ethoxy-5-hydroxy-4-nitro-3-(1H-pyrrol-2-yl)pent-4-enoate.
What is the SMILES notation for ethyl 2-acetyl-5-ethoxy-5-hydroxy-4-nitro-3-(1H-pyrrol-2-yl)pent-4-enoate?
The canonical SMILES for ethyl 2-acetyl-5-ethoxy-5-hydroxy-4-nitro-3-(1H-pyrrol-2-yl)pent-4-enoate is CCOC(=O)C(C(C)=O)C(C(=C(O)OCC)[N+](=O)[O-])c1ccc[nH]1.
What is the InChIKey of ethyl 2-acetyl-5-ethoxy-5-hydroxy-4-nitro-3-(1H-pyrrol-2-yl)pent-4-enoate?
The InChIKey is QIFUTIJNIWVFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O7/c1-4-23-14(19)11(9(3)18)12(10-7-6-8-16-10)13(17(21)22)15(20)24-5-2/h6-8,11-12,16,20H,4-5H2,1-3H3.
What are the key properties of ethyl 2-acetyl-5-ethoxy-5-hydroxy-4-nitro-3-(1H-pyrrol-2-yl)pent-4-enoate?
ethyl 2-acetyl-5-ethoxy-5-hydroxy-4-nitro-3-(1H-pyrrol-2-yl)pent-4-enoate has a molecular weight of 340.33 g/mol, XLogP of 1.91, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-5-ethoxy-5-hydroxy-4-nitro-3-(1H-pyrrol-2-yl)pent-4-enoate is sourced from PubChem (CID 152756132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).