N-[2-(cyclopenten-1-yl)ethyl]-3-ethoxy-4-nitroaniline

C15H20N2O3 — CID 103844258

IUPACN-[2-(cyclopenten-1-yl)ethyl]-3-ethoxy-4-nitroaniline
SMILESCCOc1cc(NCCC2=CCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H20N2O3/c1-2-20-15-11-13(7-8-14(15)17(18)19)16-10-9-12-5-3-4-6-12/h5,7-8,11,16H,2-4,6,9-10H2,1H3
InChIKeyNALFOTHBAVDYTO-UHFFFAOYSA-N
MW276.34 g/mol
LogP3.91
Rot. Bonds7

About N-[2-(cyclopenten-1-yl)ethyl]-3-ethoxy-4-nitroaniline

N-[2-(cyclopenten-1-yl)ethyl]-3-ethoxy-4-nitroaniline (PubChem CID 103844258) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is N-[2-(cyclopenten-1-yl)ethyl]-3-ethoxy-4-nitroaniline.

Molecular Properties

Compound NameN-[2-(cyclopenten-1-yl)ethyl]-3-ethoxy-4-nitroaniline
PubChem CID103844258
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC NameN-[2-(cyclopenten-1-yl)ethyl]-3-ethoxy-4-nitroaniline
SMILESCCOc1cc(NCCC2=CCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H20N2O3/c1-2-20-15-11-13(7-8-14(15)17(18)19)16-10-9-12-5-3-4-6-12/h5,7-8,11,16H,2-4,6,9-10H2,1H3
InChIKeyNALFOTHBAVDYTO-UHFFFAOYSA-N
XLogP3.91
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-ethoxy-4-nitro-N-(2-phenylethyl)aniline
CID 63671420
4-[2-(cyclopenten-1-yl)ethylamino]-2-nitrobenzoic acid
CID 106177272
3-ethoxy-N-(2-methylsulfanylethyl)-4-nitroaniline
CID 63965225
3-ethoxy-N-(3-methylbutyl)-4-nitroaniline
CID 63671590
N-[2-(cyclopenten-1-yl)ethyl]-4-nitroaniline
CID 103844182
3-ethoxy-4-nitro-N-(2-thiophen-2-ylethyl)aniline
CID 63670583
3-ethoxy-N-(2-morpholin-4-ylethyl)-4-nitroaniline
CID 63671087
3-ethoxy-4-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]aniline
CID 63830447
N-(3-ethoxy-4-nitrophenyl)-N',N'-dimethylbutane-1,4-diamine
CID 63671822
N-[2-(cyclopropylmethoxy)ethyl]-3-ethoxy-4-nitroaniline
CID 103731175
3-(3-ethoxy-4-nitroanilino)propane-1-sulfonamide
CID 63669790
4-N-[2-(cyclopenten-1-yl)ethyl]-2-propoxybenzene-1,4-diamine
CID 106166400

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopenten-1-yl)ethyl]-3-ethoxy-4-nitroaniline?
The IUPAC name of N-[2-(cyclopenten-1-yl)ethyl]-3-ethoxy-4-nitroaniline (CID 103844258) is N-[2-(cyclopenten-1-yl)ethyl]-3-ethoxy-4-nitroaniline.
What is the SMILES notation for N-[2-(cyclopenten-1-yl)ethyl]-3-ethoxy-4-nitroaniline?
The canonical SMILES for N-[2-(cyclopenten-1-yl)ethyl]-3-ethoxy-4-nitroaniline is CCOc1cc(NCCC2=CCCC2)ccc1[N+](=O)[O-].
What is the InChIKey of N-[2-(cyclopenten-1-yl)ethyl]-3-ethoxy-4-nitroaniline?
The InChIKey is NALFOTHBAVDYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-2-20-15-11-13(7-8-14(15)17(18)19)16-10-9-12-5-3-4-6-12/h5,7-8,11,16H,2-4,6,9-10H2,1H3.
What are the key properties of N-[2-(cyclopenten-1-yl)ethyl]-3-ethoxy-4-nitroaniline?
N-[2-(cyclopenten-1-yl)ethyl]-3-ethoxy-4-nitroaniline has a molecular weight of 276.34 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclopenten-1-yl)ethyl]-3-ethoxy-4-nitroaniline is sourced from PubChem (CID 103844258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).