ethyl 2-[(5-nitro-1H-pyrrole-2-carbonyl)-propylamino]acetate

C12H17N3O5 — CID 61011966

IUPACethyl 2-[(5-nitro-1H-pyrrole-2-carbonyl)-propylamino]acetate
SMILESCCCN(CC(=O)OCC)C(=O)c1ccc([N+](=O)[O-])[nH]1
InChIInChI=1S/C12H17N3O5/c1-3-7-14(8-11(16)20-4-2)12(17)9-5-6-10(13-9)15(18)19/h5-6,13H,3-4,7-8H2,1-2H3
InChIKeyNQNXLWZCXWSOJQ-UHFFFAOYSA-N
MW283.28 g/mol
LogP1.34
Rot. Bonds7

About ethyl 2-[(5-nitro-1H-pyrrole-2-carbonyl)-propylamino]acetate

ethyl 2-[(5-nitro-1H-pyrrole-2-carbonyl)-propylamino]acetate (PubChem CID 61011966) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is ethyl 2-[(5-nitro-1H-pyrrole-2-carbonyl)-propylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(5-nitro-1H-pyrrole-2-carbonyl)-propylamino]acetate
PubChem CID61011966
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Nameethyl 2-[(5-nitro-1H-pyrrole-2-carbonyl)-propylamino]acetate
SMILESCCCN(CC(=O)OCC)C(=O)c1ccc([N+](=O)[O-])[nH]1
InChIInChI=1S/C12H17N3O5/c1-3-7-14(8-11(16)20-4-2)12(17)9-5-6-10(13-9)15(18)19/h5-6,13H,3-4,7-8H2,1-2H3
InChIKeyNQNXLWZCXWSOJQ-UHFFFAOYSA-N
XLogP1.34
TPSA105.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 51.34
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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Related Compounds

N-(azetidin-3-yl)-N-methyl-5-nitro-1H-pyrrole-2-carboxamide
CID 66184997
N-(2-hydroxyethyl)-N-methyl-5-nitro-1H-pyrrole-2-carboxamide
CID 60961648
ethyl 2-[2-cyanoethyl-(4-nitrobenzoyl)amino]acetate
CID 124926429
N-(2-chloroethyl)-5-nitro-N-(2,2,2-trifluoroethyl)-1H-pyrrole-2-carboxamide
CID 107492079
ethyl 2-[(6-oxo-1H-pyridazine-3-carbonyl)-propylamino]acetate
CID 54898620
N-(2-bromoethyl)-5-nitro-N-propan-2-yl-1H-pyrrole-2-carboxamide
CID 80665469
ethyl 2-[(5-methyl-1H-pyrazole-3-carbonyl)-propylamino]acetate
CID 62615904
ethyl 2-[(2-bromofuran-3-carbonyl)-propylamino]acetate
CID 106853797
ethyl 2-[(1-methylpyrrole-2-carbonyl)-propylamino]acetate
CID 54898758
ethyl 2-[propyl(pyridine-2-carbonyl)amino]acetate
CID 54898857
ethyl 2-[(5-ethylthiophene-2-carbonyl)-propylamino]acetate
CID 54898816
ethyl 2-[(2-fluoropyridine-4-carbonyl)-propylamino]acetate
CID 55007165

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-nitro-1H-pyrrole-2-carbonyl)-propylamino]acetate?
The IUPAC name of ethyl 2-[(5-nitro-1H-pyrrole-2-carbonyl)-propylamino]acetate (CID 61011966) is ethyl 2-[(5-nitro-1H-pyrrole-2-carbonyl)-propylamino]acetate.
What is the SMILES notation for ethyl 2-[(5-nitro-1H-pyrrole-2-carbonyl)-propylamino]acetate?
The canonical SMILES for ethyl 2-[(5-nitro-1H-pyrrole-2-carbonyl)-propylamino]acetate is CCCN(CC(=O)OCC)C(=O)c1ccc([N+](=O)[O-])[nH]1.
What is the InChIKey of ethyl 2-[(5-nitro-1H-pyrrole-2-carbonyl)-propylamino]acetate?
The InChIKey is NQNXLWZCXWSOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5/c1-3-7-14(8-11(16)20-4-2)12(17)9-5-6-10(13-9)15(18)19/h5-6,13H,3-4,7-8H2,1-2H3.
What are the key properties of ethyl 2-[(5-nitro-1H-pyrrole-2-carbonyl)-propylamino]acetate?
ethyl 2-[(5-nitro-1H-pyrrole-2-carbonyl)-propylamino]acetate has a molecular weight of 283.28 g/mol, XLogP of 1.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-nitro-1H-pyrrole-2-carbonyl)-propylamino]acetate is sourced from PubChem (CID 61011966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).