[2-(ethylamino)-5-nitrophenyl]-pyrrolidin-1-ylmethanone

C13H17N3O3 — CID 62171436

IUPAC[2-(ethylamino)-5-nitrophenyl]-pyrrolidin-1-ylmethanone
SMILESCCNc1ccc([N+](=O)[O-])cc1C(=O)N1CCCC1
InChIInChI=1S/C13H17N3O3/c1-2-14-12-6-5-10(16(18)19)9-11(12)13(17)15-7-3-4-8-15/h5-6,9,14H,2-4,7-8H2,1H3
InChIKeyZIPPDSDFNYRKCA-UHFFFAOYSA-N
MW263.30 g/mol
LogP2.26
Rot. Bonds4

About [2-(ethylamino)-5-nitrophenyl]-pyrrolidin-1-ylmethanone

[2-(ethylamino)-5-nitrophenyl]-pyrrolidin-1-ylmethanone (PubChem CID 62171436) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is [2-(ethylamino)-5-nitrophenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[2-(ethylamino)-5-nitrophenyl]-pyrrolidin-1-ylmethanone
PubChem CID62171436
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name[2-(ethylamino)-5-nitrophenyl]-pyrrolidin-1-ylmethanone
SMILESCCNc1ccc([N+](=O)[O-])cc1C(=O)N1CCCC1
InChIInChI=1S/C13H17N3O3/c1-2-14-12-6-5-10(16(18)19)9-11(12)13(17)15-7-3-4-8-15/h5-6,9,14H,2-4,7-8H2,1H3
InChIKeyZIPPDSDFNYRKCA-UHFFFAOYSA-N
XLogP2.26
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 52.26
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-(ethylamino)-5-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 62171291
(2-hydrazinyl-5-nitrophenyl)-pyrrolidin-1-ylmethanone
CID 62236217
azepan-1-yl-[2-(ethylamino)-5-methylphenyl]methanone
CID 55082793
[5-chloro-2-(ethylamino)phenyl]-piperidin-1-ylmethanone
CID 62165220
N-ethyl-2-(ethylamino)-5-nitrobenzamide
CID 55042507
N-cyclobutyl-2-(ethylamino)-5-nitrobenzamide
CID 62414267
[2-(methylamino)-5-nitrophenyl]-(1-oxo-1,4-thiazinan-4-yl)methanone
CID 62181229
N-ethyl-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 18074536
2-(ethylamino)-N,N-bis(2-hydroxyethyl)-5-nitrobenzamide
CID 62180083
(2-methoxy-4-nitrophenyl)-piperidin-1-ylmethanone
CID 68540547
5-nitro-2-(piperidine-1-carbonylamino)benzoic acid
CID 79156697
2-(ethylamino)-N-methyl-5-nitro-N-pentylbenzamide
CID 62167944

Frequently Asked Questions

What is the IUPAC name of [2-(ethylamino)-5-nitrophenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [2-(ethylamino)-5-nitrophenyl]-pyrrolidin-1-ylmethanone (CID 62171436) is [2-(ethylamino)-5-nitrophenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [2-(ethylamino)-5-nitrophenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [2-(ethylamino)-5-nitrophenyl]-pyrrolidin-1-ylmethanone is CCNc1ccc([N+](=O)[O-])cc1C(=O)N1CCCC1.
What is the InChIKey of [2-(ethylamino)-5-nitrophenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is ZIPPDSDFNYRKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-2-14-12-6-5-10(16(18)19)9-11(12)13(17)15-7-3-4-8-15/h5-6,9,14H,2-4,7-8H2,1H3.
What are the key properties of [2-(ethylamino)-5-nitrophenyl]-pyrrolidin-1-ylmethanone?
[2-(ethylamino)-5-nitrophenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 263.30 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(ethylamino)-5-nitrophenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 62171436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).