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

C9H13N3O3 — CID 43794841

IUPAC2-[ethyl(methyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
SMILESCCN(C)CC(=O)c1cc([N+](=O)[O-])c[nH]1
InChIInChI=1S/C9H13N3O3/c1-3-11(2)6-9(13)8-4-7(5-10-8)12(14)15/h4-5,10H,3,6H2,1-2H3
InChIKeyUATVBUPUIRAQPP-UHFFFAOYSA-N
MW211.22 g/mol
LogP1.06
Rot. Bonds5

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

2-[ethyl(methyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone (PubChem CID 43794841) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is 2-[ethyl(methyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone.

Molecular Properties

Compound Name2-[ethyl(methyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
PubChem CID43794841
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Name2-[ethyl(methyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
SMILESCCN(C)CC(=O)c1cc([N+](=O)[O-])c[nH]1
InChIInChI=1S/C9H13N3O3/c1-3-11(2)6-9(13)8-4-7(5-10-8)12(14)15/h4-5,10H,3,6H2,1-2H3
InChIKeyUATVBUPUIRAQPP-UHFFFAOYSA-N
XLogP1.06
TPSA79.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 51.06
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-[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-[cyclopentylmethyl(methyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 63632659
2-[butyl(ethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 43794170
2-[cyclopentyl(ethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 43796303
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
2-[methyl(pyridin-2-ylmethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 62052394
N-(2-methoxyethyl)-2-[methyl-[2-(4-nitro-1H-pyrrol-2-yl)-2-oxoethyl]amino]acetamide
CID 62036470
2-[cyclopropyl(2-methoxyethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 61452096
ethyl 2-(4-nitro-1H-pyrrol-2-yl)-2-oxoacetate
CID 137407549

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl(methyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone?
The IUPAC name of 2-[ethyl(methyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone (CID 43794841) is 2-[ethyl(methyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone.
What is the SMILES notation for 2-[ethyl(methyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone?
The canonical SMILES for 2-[ethyl(methyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone is CCN(C)CC(=O)c1cc([N+](=O)[O-])c[nH]1.
What is the InChIKey of 2-[ethyl(methyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone?
The InChIKey is UATVBUPUIRAQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3/c1-3-11(2)6-9(13)8-4-7(5-10-8)12(14)15/h4-5,10H,3,6H2,1-2H3.
What are the key properties of 2-[ethyl(methyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone?
2-[ethyl(methyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone has a molecular weight of 211.22 g/mol, XLogP of 1.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl(methyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone is sourced from PubChem (CID 43794841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).