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

C13H19N3O3 — CID 43796303

IUPAC2-[cyclopentyl(ethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
SMILESCCN(CC(=O)c1cc([N+](=O)[O-])c[nH]1)C1CCCC1
InChIInChI=1S/C13H19N3O3/c1-2-15(10-5-3-4-6-10)9-13(17)12-7-11(8-14-12)16(18)19/h7-8,10,14H,2-6,9H2,1H3
InChIKeyKTWLMAAWMNFBLS-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.37
Rot. Bonds6

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

2-[cyclopentyl(ethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone (PubChem CID 43796303) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-[cyclopentyl(ethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone.

Molecular Properties

Compound Name2-[cyclopentyl(ethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
PubChem CID43796303
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name2-[cyclopentyl(ethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
SMILESCCN(CC(=O)c1cc([N+](=O)[O-])c[nH]1)C1CCCC1
InChIInChI=1S/C13H19N3O3/c1-2-15(10-5-3-4-6-10)9-13(17)12-7-11(8-14-12)16(18)19/h7-8,10,14H,2-6,9H2,1H3
InChIKeyKTWLMAAWMNFBLS-UHFFFAOYSA-N
XLogP2.37
TPSA79.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.37
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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Frequently Asked Questions

What is the IUPAC name of 2-[cyclopentyl(ethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone?
The IUPAC name of 2-[cyclopentyl(ethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone (CID 43796303) is 2-[cyclopentyl(ethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone.
What is the SMILES notation for 2-[cyclopentyl(ethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone?
The canonical SMILES for 2-[cyclopentyl(ethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone is CCN(CC(=O)c1cc([N+](=O)[O-])c[nH]1)C1CCCC1.
What is the InChIKey of 2-[cyclopentyl(ethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone?
The InChIKey is KTWLMAAWMNFBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-2-15(10-5-3-4-6-10)9-13(17)12-7-11(8-14-12)16(18)19/h7-8,10,14H,2-6,9H2,1H3.
What are the key properties of 2-[cyclopentyl(ethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone?
2-[cyclopentyl(ethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone has a molecular weight of 265.31 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopentyl(ethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone is sourced from PubChem (CID 43796303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).