ethyl 1-(2-morpholin-4-ylethyl)-4-nitropyrrole-2-carboxylate

C13H19N3O5 — CID 59781140

IUPACethyl 1-(2-morpholin-4-ylethyl)-4-nitropyrrole-2-carboxylate
SMILESCCOC(=O)c1cc([N+](=O)[O-])cn1CCN1CCOCC1
InChIInChI=1S/C13H19N3O5/c1-2-21-13(17)12-9-11(16(18)19)10-15(12)4-3-14-5-7-20-8-6-14/h9-10H,2-8H2,1H3
InChIKeyACXXMPBDQKBZRH-UHFFFAOYSA-N
MW297.31 g/mol
LogP0.91
Rot. Bonds6

About ethyl 1-(2-morpholin-4-ylethyl)-4-nitropyrrole-2-carboxylate

ethyl 1-(2-morpholin-4-ylethyl)-4-nitropyrrole-2-carboxylate (PubChem CID 59781140) has the molecular formula C13H19N3O5 and a molecular weight of 297.31 g/mol. Its IUPAC name is ethyl 1-(2-morpholin-4-ylethyl)-4-nitropyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-morpholin-4-ylethyl)-4-nitropyrrole-2-carboxylate
PubChem CID59781140
Molecular FormulaC13H19N3O5
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Nameethyl 1-(2-morpholin-4-ylethyl)-4-nitropyrrole-2-carboxylate
SMILESCCOC(=O)c1cc([N+](=O)[O-])cn1CCN1CCOCC1
InChIInChI=1S/C13H19N3O5/c1-2-21-13(17)12-9-11(16(18)19)10-15(12)4-3-14-5-7-20-8-6-14/h9-10H,2-8H2,1H3
InChIKeyACXXMPBDQKBZRH-UHFFFAOYSA-N
XLogP0.91
TPSA86.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 1-(2-morpholin-4-ylethyl)-4-nitropyrrole-2-carboxylate?
The IUPAC name of ethyl 1-(2-morpholin-4-ylethyl)-4-nitropyrrole-2-carboxylate (CID 59781140) is ethyl 1-(2-morpholin-4-ylethyl)-4-nitropyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-(2-morpholin-4-ylethyl)-4-nitropyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-(2-morpholin-4-ylethyl)-4-nitropyrrole-2-carboxylate is CCOC(=O)c1cc([N+](=O)[O-])cn1CCN1CCOCC1.
What is the InChIKey of ethyl 1-(2-morpholin-4-ylethyl)-4-nitropyrrole-2-carboxylate?
The InChIKey is ACXXMPBDQKBZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5/c1-2-21-13(17)12-9-11(16(18)19)10-15(12)4-3-14-5-7-20-8-6-14/h9-10H,2-8H2,1H3.
What are the key properties of ethyl 1-(2-morpholin-4-ylethyl)-4-nitropyrrole-2-carboxylate?
ethyl 1-(2-morpholin-4-ylethyl)-4-nitropyrrole-2-carboxylate has a molecular weight of 297.31 g/mol, XLogP of 0.91, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-morpholin-4-ylethyl)-4-nitropyrrole-2-carboxylate is sourced from PubChem (CID 59781140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).