3-[1-chloro-2-(4-nitrophenyl)ethyl]-2-ethylfuran

C14H14ClNO3 — CID 114103875

IUPAC3-[1-chloro-2-(4-nitrophenyl)ethyl]-2-ethylfuran
SMILESCCc1occc1C(Cl)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H14ClNO3/c1-2-14-12(7-8-19-14)13(15)9-10-3-5-11(6-4-10)16(17)18/h3-8,13H,2,9H2,1H3
InChIKeyPQTPOPUZWBKSPL-UHFFFAOYSA-N
MW279.72 g/mol
LogP4.27
Rot. Bonds5

About 3-[1-chloro-2-(4-nitrophenyl)ethyl]-2-ethylfuran

3-[1-chloro-2-(4-nitrophenyl)ethyl]-2-ethylfuran (PubChem CID 114103875) has the molecular formula C14H14ClNO3 and a molecular weight of 279.72 g/mol. Its IUPAC name is 3-[1-chloro-2-(4-nitrophenyl)ethyl]-2-ethylfuran.

Molecular Properties

Compound Name3-[1-chloro-2-(4-nitrophenyl)ethyl]-2-ethylfuran
PubChem CID114103875
Molecular FormulaC14H14ClNO3
Molecular Weight279.72 g/mol
Exact Mass279.07
IUPAC Name3-[1-chloro-2-(4-nitrophenyl)ethyl]-2-ethylfuran
SMILESCCc1occc1C(Cl)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H14ClNO3/c1-2-14-12(7-8-19-14)13(15)9-10-3-5-11(6-4-10)16(17)18/h3-8,13H,2,9H2,1H3
InChIKeyPQTPOPUZWBKSPL-UHFFFAOYSA-N
XLogP4.27
TPSA56.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.72
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-[1-chloro-2-(4-nitrophenyl)ethyl]-2-methylfuran
CID 63016083
2-[1-chloro-2-(4-nitrophenyl)ethyl]-1,4-difluorobenzene
CID 63016833
1-[2-chloro-2-(4-propan-2-ylphenyl)ethyl]-4-nitrobenzene
CID 63518674
1-chloro-2-(4-nitrophenyl)ethanamine
CID 70573232
2-[1-chloro-2-(4-nitrophenyl)ethyl]-1,3,5-trimethylbenzene
CID 63542458
azane;1-ethyl-4-nitrobenzene
CID 19043225
1-[1-chloro-2-(4-nitrophenyl)ethyl]-3-iodobenzene
CID 55224253
(2S)-2-chloro-3-(4-nitrophenyl)propanenitrile
CID 691958
2-chloro-5-[1-chloro-2-(4-nitrophenyl)ethyl]thiophene
CID 55149737
1-ethyl-4-nitrobenzene;1-phenylethylbenzene
CID 145486394
1-(2-bromo-3-methylpentyl)-4-nitrobenzene
CID 63017985
1-(2-chloro-3-ethylheptyl)-4-nitrobenzene
CID 63518841

Frequently Asked Questions

What is the IUPAC name of 3-[1-chloro-2-(4-nitrophenyl)ethyl]-2-ethylfuran?
The IUPAC name of 3-[1-chloro-2-(4-nitrophenyl)ethyl]-2-ethylfuran (CID 114103875) is 3-[1-chloro-2-(4-nitrophenyl)ethyl]-2-ethylfuran.
What is the SMILES notation for 3-[1-chloro-2-(4-nitrophenyl)ethyl]-2-ethylfuran?
The canonical SMILES for 3-[1-chloro-2-(4-nitrophenyl)ethyl]-2-ethylfuran is CCc1occc1C(Cl)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-[1-chloro-2-(4-nitrophenyl)ethyl]-2-ethylfuran?
The InChIKey is PQTPOPUZWBKSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO3/c1-2-14-12(7-8-19-14)13(15)9-10-3-5-11(6-4-10)16(17)18/h3-8,13H,2,9H2,1H3.
What are the key properties of 3-[1-chloro-2-(4-nitrophenyl)ethyl]-2-ethylfuran?
3-[1-chloro-2-(4-nitrophenyl)ethyl]-2-ethylfuran has a molecular weight of 279.72 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-chloro-2-(4-nitrophenyl)ethyl]-2-ethylfuran is sourced from PubChem (CID 114103875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).