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

C13H15FN2O2 — CID 103844216

IUPACN-[2-(cyclopenten-1-yl)ethyl]-3-fluoro-2-nitroaniline
SMILESO=[N+]([O-])c1c(F)cccc1NCCC1=CCCC1
InChIInChI=1S/C13H15FN2O2/c14-11-6-3-7-12(13(11)16(17)18)15-9-8-10-4-1-2-5-10/h3-4,6-7,15H,1-2,5,8-9H2
InChIKeyCOPMZPWUBJEGCC-UHFFFAOYSA-N
MW250.27 g/mol
LogP3.65
Rot. Bonds5

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

N-[2-(cyclopenten-1-yl)ethyl]-3-fluoro-2-nitroaniline (PubChem CID 103844216) has the molecular formula C13H15FN2O2 and a molecular weight of 250.27 g/mol. Its IUPAC name is N-[2-(cyclopenten-1-yl)ethyl]-3-fluoro-2-nitroaniline.

Molecular Properties

Compound NameN-[2-(cyclopenten-1-yl)ethyl]-3-fluoro-2-nitroaniline
PubChem CID103844216
Molecular FormulaC13H15FN2O2
Molecular Weight250.27 g/mol
Exact Mass250.11
IUPAC NameN-[2-(cyclopenten-1-yl)ethyl]-3-fluoro-2-nitroaniline
SMILESO=[N+]([O-])c1c(F)cccc1NCCC1=CCCC1
InChIInChI=1S/C13H15FN2O2/c14-11-6-3-7-12(13(11)16(17)18)15-9-8-10-4-1-2-5-10/h3-4,6-7,15H,1-2,5,8-9H2
InChIKeyCOPMZPWUBJEGCC-UHFFFAOYSA-N
XLogP3.65
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

N-[2-(cyclopenten-1-yl)ethyl]-3-fluoro-2-nitrobenzenesulfonamide
CID 103844648
N-[2-(cyclopenten-1-yl)ethyl]-4-nitroaniline
CID 103844182
4-bromo-N-[2-(cyclopenten-1-yl)ethyl]-5-fluoro-2-nitroaniline
CID 106177521
N-[2-(4-aminophenyl)ethyl]-3-fluoro-2-nitroaniline
CID 63237015
5-chloro-N-[2-(cyclohexen-1-yl)ethyl]-2-nitroaniline
CID 115469617
3-fluoro-2-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]aniline
CID 62196976
3-fluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-nitroaniline
CID 55200757
1-[(3-fluoro-2-nitroanilino)methyl]cyclobutan-1-ol
CID 115669115
5-(3-fluoro-2-nitroanilino)pentanamide
CID 106238518
N'-ethyl-N-(3-fluoro-2-nitrophenyl)-N'-methylethane-1,2-diamine
CID 62641440
5-chloro-N-[2-(cyclopenten-1-yl)ethyl]-2-methyl-4-nitroaniline
CID 106177686
4-[2-(cyclopenten-1-yl)ethylamino]-2-nitrobenzoic acid
CID 106177272

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopenten-1-yl)ethyl]-3-fluoro-2-nitroaniline?
The IUPAC name of N-[2-(cyclopenten-1-yl)ethyl]-3-fluoro-2-nitroaniline (CID 103844216) is N-[2-(cyclopenten-1-yl)ethyl]-3-fluoro-2-nitroaniline.
What is the SMILES notation for N-[2-(cyclopenten-1-yl)ethyl]-3-fluoro-2-nitroaniline?
The canonical SMILES for N-[2-(cyclopenten-1-yl)ethyl]-3-fluoro-2-nitroaniline is O=[N+]([O-])c1c(F)cccc1NCCC1=CCCC1.
What is the InChIKey of N-[2-(cyclopenten-1-yl)ethyl]-3-fluoro-2-nitroaniline?
The InChIKey is COPMZPWUBJEGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O2/c14-11-6-3-7-12(13(11)16(17)18)15-9-8-10-4-1-2-5-10/h3-4,6-7,15H,1-2,5,8-9H2.
What are the key properties of N-[2-(cyclopenten-1-yl)ethyl]-3-fluoro-2-nitroaniline?
N-[2-(cyclopenten-1-yl)ethyl]-3-fluoro-2-nitroaniline has a molecular weight of 250.27 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclopenten-1-yl)ethyl]-3-fluoro-2-nitroaniline is sourced from PubChem (CID 103844216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).