ethyl 2-[1-methyl-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoacetate

C19H23N3O6 — CID 157061239

IUPACethyl 2-[1-methyl-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(CC(=O)c2cc([N+](=O)[O-])cn2CC(C)C)cn1C
InChIInChI=1S/C19H23N3O6/c1-5-28-19(25)18(24)16-6-13(10-20(16)4)7-17(23)15-8-14(22(26)27)11-21(15)9-12(2)3/h6,8,10-12H,5,7,9H2,1-4H3
InChIKeyVFIYLGFKKYDJHO-UHFFFAOYSA-N
MW389.41 g/mol
LogP2.56
Rot. Bonds9

About ethyl 2-[1-methyl-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoacetate

ethyl 2-[1-methyl-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoacetate (PubChem CID 157061239) has the molecular formula C19H23N3O6 and a molecular weight of 389.41 g/mol. Its IUPAC name is ethyl 2-[1-methyl-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[1-methyl-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoacetate
PubChem CID157061239
Molecular FormulaC19H23N3O6
Molecular Weight389.41 g/mol
Exact Mass389.16
IUPAC Nameethyl 2-[1-methyl-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(CC(=O)c2cc([N+](=O)[O-])cn2CC(C)C)cn1C
InChIInChI=1S/C19H23N3O6/c1-5-28-19(25)18(24)16-6-13(10-20(16)4)7-17(23)15-8-14(22(26)27)11-21(15)9-12(2)3/h6,8,10-12H,5,7,9H2,1-4H3
InChIKeyVFIYLGFKKYDJHO-UHFFFAOYSA-N
XLogP2.56
TPSA113.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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 ethyl 2-[1-methyl-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[1-methyl-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoacetate (CID 157061239) is ethyl 2-[1-methyl-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[1-methyl-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[1-methyl-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoacetate is CCOC(=O)C(=O)c1cc(CC(=O)c2cc([N+](=O)[O-])cn2CC(C)C)cn1C.
What is the InChIKey of ethyl 2-[1-methyl-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoacetate?
The InChIKey is VFIYLGFKKYDJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O6/c1-5-28-19(25)18(24)16-6-13(10-20(16)4)7-17(23)15-8-14(22(26)27)11-21(15)9-12(2)3/h6,8,10-12H,5,7,9H2,1-4H3.
What are the key properties of ethyl 2-[1-methyl-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoacetate?
ethyl 2-[1-methyl-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoacetate has a molecular weight of 389.41 g/mol, XLogP of 2.56, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-methyl-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoacetate is sourced from PubChem (CID 157061239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).