2-[butyl(ethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone

C12H19N3O3 — CID 43794170

IUPAC2-[butyl(ethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
SMILESCCCCN(CC)CC(=O)c1cc([N+](=O)[O-])c[nH]1
InChIInChI=1S/C12H19N3O3/c1-3-5-6-14(4-2)9-12(16)11-7-10(8-13-11)15(17)18/h7-8,13H,3-6,9H2,1-2H3
InChIKeyVXBZSWYFPPDBQE-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.23
Rot. Bonds8

About 2-[butyl(ethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone

2-[butyl(ethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone (PubChem CID 43794170) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-[butyl(ethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone.

Molecular Properties

Compound Name2-[butyl(ethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
PubChem CID43794170
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name2-[butyl(ethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
SMILESCCCCN(CC)CC(=O)c1cc([N+](=O)[O-])c[nH]1
InChIInChI=1S/C12H19N3O3/c1-3-5-6-14(4-2)9-12(16)11-7-10(8-13-11)15(17)18/h7-8,13H,3-6,9H2,1-2H3
InChIKeyVXBZSWYFPPDBQE-UHFFFAOYSA-N
XLogP2.23
TPSA79.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-[ethyl(methyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 43794841
2-[butyl(ethyl)amino]-1-(3-nitrophenyl)ethanone
CID 43219886
2-[cyclopentyl(ethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 43796303
2-[methyl(2-methylbutyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 43796134
2-[3-hydroxybutyl(methyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 113499704
2-[cyclopropyl(2-methoxyethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 61452096
2-[cyclopentylmethyl(methyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 63632659
1-(4-nitro-1H-pyrrol-2-yl)-2-(4-propylpiperazin-1-yl)ethanone
CID 43794312
2-[butan-2-yl-(4-nitro-1H-pyrrole-2-carbonyl)amino]acetic acid
CID 60829903
2-[(2-fluorophenyl)methyl-methylamino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 62037696
2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 62050506
2-[(3-chlorophenyl)methyl-methylamino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 62053234

Frequently Asked Questions

What is the IUPAC name of 2-[butyl(ethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone?
The IUPAC name of 2-[butyl(ethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone (CID 43794170) is 2-[butyl(ethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone.
What is the SMILES notation for 2-[butyl(ethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone?
The canonical SMILES for 2-[butyl(ethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone is CCCCN(CC)CC(=O)c1cc([N+](=O)[O-])c[nH]1.
What is the InChIKey of 2-[butyl(ethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone?
The InChIKey is VXBZSWYFPPDBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-3-5-6-14(4-2)9-12(16)11-7-10(8-13-11)15(17)18/h7-8,13H,3-6,9H2,1-2H3.
What are the key properties of 2-[butyl(ethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone?
2-[butyl(ethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone has a molecular weight of 253.30 g/mol, XLogP of 2.23, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl(ethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone is sourced from PubChem (CID 43794170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).