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

C13H12ClNO3 — CID 63016083

IUPAC3-[1-chloro-2-(4-nitrophenyl)ethyl]-2-methylfuran
SMILESCc1occc1C(Cl)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H12ClNO3/c1-9-12(6-7-18-9)13(14)8-10-2-4-11(5-3-10)15(16)17/h2-7,13H,8H2,1H3
InChIKeyOPOYOJFRUVWYGD-UHFFFAOYSA-N
MW265.70 g/mol
LogP4.02
Rot. Bonds4

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

3-[1-chloro-2-(4-nitrophenyl)ethyl]-2-methylfuran (PubChem CID 63016083) has the molecular formula C13H12ClNO3 and a molecular weight of 265.70 g/mol. Its IUPAC name is 3-[1-chloro-2-(4-nitrophenyl)ethyl]-2-methylfuran.

Molecular Properties

Compound Name3-[1-chloro-2-(4-nitrophenyl)ethyl]-2-methylfuran
PubChem CID63016083
Molecular FormulaC13H12ClNO3
Molecular Weight265.70 g/mol
Exact Mass265.05
IUPAC Name3-[1-chloro-2-(4-nitrophenyl)ethyl]-2-methylfuran
SMILESCc1occc1C(Cl)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H12ClNO3/c1-9-12(6-7-18-9)13(14)8-10-2-4-11(5-3-10)15(16)17/h2-7,13H,8H2,1H3
InChIKeyOPOYOJFRUVWYGD-UHFFFAOYSA-N
XLogP4.02
TPSA56.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 54.02
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-ethylfuran
CID 114103875
2-[1-chloro-2-(4-nitrophenyl)ethyl]-1,3,5-trimethylbenzene
CID 63542458
1-[2-chloro-2-(4-propan-2-ylphenyl)ethyl]-4-nitrobenzene
CID 63518674
2-[1-chloro-2-(4-nitrophenyl)ethyl]-1,4-difluorobenzene
CID 63016833
1-chloro-2-(4-nitrophenyl)ethanamine
CID 70573232
(2S)-2-chloro-3-(4-nitrophenyl)propanenitrile
CID 691958
2-chloro-5-[1-chloro-2-(4-nitrophenyl)ethyl]thiophene
CID 55149737
4-[1-chloro-2-(4-nitrophenyl)ethyl]-2-fluoro-1-methoxybenzene
CID 63017008
1-[1-chloro-2-(4-nitrophenyl)ethyl]-3-iodobenzene
CID 55224253
1-nitro-2-(4-nitrophenyl)ethanamine
CID 87584339
1-chloro-2-[1-chloro-2-(4-nitrophenyl)ethyl]-3-fluorobenzene
CID 63518677
1-(2-chlorophenyl)-N-methyl-2-(4-nitrophenyl)ethanamine
CID 61064826

Frequently Asked Questions

What is the IUPAC name of 3-[1-chloro-2-(4-nitrophenyl)ethyl]-2-methylfuran?
The IUPAC name of 3-[1-chloro-2-(4-nitrophenyl)ethyl]-2-methylfuran (CID 63016083) is 3-[1-chloro-2-(4-nitrophenyl)ethyl]-2-methylfuran.
What is the SMILES notation for 3-[1-chloro-2-(4-nitrophenyl)ethyl]-2-methylfuran?
The canonical SMILES for 3-[1-chloro-2-(4-nitrophenyl)ethyl]-2-methylfuran is Cc1occc1C(Cl)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-[1-chloro-2-(4-nitrophenyl)ethyl]-2-methylfuran?
The InChIKey is OPOYOJFRUVWYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO3/c1-9-12(6-7-18-9)13(14)8-10-2-4-11(5-3-10)15(16)17/h2-7,13H,8H2,1H3.
What are the key properties of 3-[1-chloro-2-(4-nitrophenyl)ethyl]-2-methylfuran?
3-[1-chloro-2-(4-nitrophenyl)ethyl]-2-methylfuran has a molecular weight of 265.70 g/mol, XLogP of 4.02, 4 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-methylfuran is sourced from PubChem (CID 63016083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).