2-[2-(3-ethoxy-2-nitroanilino)cyclopentyl]ethanol

C15H22N2O4 — CID 133496156

IUPAC2-[2-(3-ethoxy-2-nitroanilino)cyclopentyl]ethanol
SMILESCCOc1cccc(NC2CCCC2CCO)c1[N+](=O)[O-]
InChIInChI=1S/C15H22N2O4/c1-2-21-14-8-4-7-13(15(14)17(19)20)16-12-6-3-5-11(12)9-10-18/h4,7-8,11-12,16,18H,2-3,5-6,9-10H2,1H3
InChIKeyYKVIJSTWCXCBOO-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.96
Rot. Bonds7

About 2-[2-(3-ethoxy-2-nitroanilino)cyclopentyl]ethanol

2-[2-(3-ethoxy-2-nitroanilino)cyclopentyl]ethanol (PubChem CID 133496156) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-[2-(3-ethoxy-2-nitroanilino)cyclopentyl]ethanol.

Molecular Properties

Compound Name2-[2-(3-ethoxy-2-nitroanilino)cyclopentyl]ethanol
PubChem CID133496156
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name2-[2-(3-ethoxy-2-nitroanilino)cyclopentyl]ethanol
SMILESCCOc1cccc(NC2CCCC2CCO)c1[N+](=O)[O-]
InChIInChI=1S/C15H22N2O4/c1-2-21-14-8-4-7-13(15(14)17(19)20)16-12-6-3-5-11(12)9-10-18/h4,7-8,11-12,16,18H,2-3,5-6,9-10H2,1H3
InChIKeyYKVIJSTWCXCBOO-UHFFFAOYSA-N
XLogP2.96
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-(4-methyl-2-nitroanilino)cyclopentyl]ethanol
CID 133496300
(1S,2R)-1-(3-ethoxy-2-nitroanilino)-2,3-dihydro-1H-inden-2-ol
CID 133469858
3-(3-ethoxy-2-nitroanilino)pentan-1-ol
CID 104695527
2-[(3-ethoxy-2-nitroanilino)methyl]-2-ethylbutan-1-ol
CID 104695647
3-ethoxy-2-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]aniline
CID 104973218
3-(3-ethoxy-2-nitroanilino)-4-methylpentan-1-ol
CID 106350546
2-(3-ethoxy-2-nitrophenoxy)-N-methylcyclohexan-1-amine
CID 102634377
3-(N-cyclobutyl-3-ethoxy-2-nitroanilino)propan-1-ol
CID 102868498
2-[2-(4-methylsulfonyl-2-nitroanilino)cyclopentyl]ethanol
CID 133496144
2-[(1S,2R)-2-(2-ethylsulfonylanilino)cyclopentyl]ethanol
CID 100666033
1-(3-ethoxy-2-nitroanilino)-2-methylpentan-2-ol
CID 104695477
2-[2-[(3-nitro-2-pyridinyl)amino]cyclopentyl]ethanol
CID 133496220

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-ethoxy-2-nitroanilino)cyclopentyl]ethanol?
The IUPAC name of 2-[2-(3-ethoxy-2-nitroanilino)cyclopentyl]ethanol (CID 133496156) is 2-[2-(3-ethoxy-2-nitroanilino)cyclopentyl]ethanol.
What is the SMILES notation for 2-[2-(3-ethoxy-2-nitroanilino)cyclopentyl]ethanol?
The canonical SMILES for 2-[2-(3-ethoxy-2-nitroanilino)cyclopentyl]ethanol is CCOc1cccc(NC2CCCC2CCO)c1[N+](=O)[O-].
What is the InChIKey of 2-[2-(3-ethoxy-2-nitroanilino)cyclopentyl]ethanol?
The InChIKey is YKVIJSTWCXCBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-2-21-14-8-4-7-13(15(14)17(19)20)16-12-6-3-5-11(12)9-10-18/h4,7-8,11-12,16,18H,2-3,5-6,9-10H2,1H3.
What are the key properties of 2-[2-(3-ethoxy-2-nitroanilino)cyclopentyl]ethanol?
2-[2-(3-ethoxy-2-nitroanilino)cyclopentyl]ethanol has a molecular weight of 294.35 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-ethoxy-2-nitroanilino)cyclopentyl]ethanol is sourced from PubChem (CID 133496156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).