2-[1-chloro-2-(2-nitrophenyl)ethyl]-5-ethylfuran

C14H14ClNO3 — CID 79083955

IUPAC2-[1-chloro-2-(2-nitrophenyl)ethyl]-5-ethylfuran
SMILESCCc1ccc(C(Cl)Cc2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C14H14ClNO3/c1-2-11-7-8-14(19-11)12(15)9-10-5-3-4-6-13(10)16(17)18/h3-8,12H,2,9H2,1H3
InChIKeyOOXKVKDIXMVEGR-UHFFFAOYSA-N
MW279.72 g/mol
LogP4.27
Rot. Bonds5

About 2-[1-chloro-2-(2-nitrophenyl)ethyl]-5-ethylfuran

2-[1-chloro-2-(2-nitrophenyl)ethyl]-5-ethylfuran (PubChem CID 79083955) has the molecular formula C14H14ClNO3 and a molecular weight of 279.72 g/mol. Its IUPAC name is 2-[1-chloro-2-(2-nitrophenyl)ethyl]-5-ethylfuran.

Molecular Properties

Compound Name2-[1-chloro-2-(2-nitrophenyl)ethyl]-5-ethylfuran
PubChem CID79083955
Molecular FormulaC14H14ClNO3
Molecular Weight279.72 g/mol
Exact Mass279.07
IUPAC Name2-[1-chloro-2-(2-nitrophenyl)ethyl]-5-ethylfuran
SMILESCCc1ccc(C(Cl)Cc2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C14H14ClNO3/c1-2-11-7-8-14(19-11)12(15)9-10-5-3-4-6-13(10)16(17)18/h3-8,12H,2,9H2,1H3
InChIKeyOOXKVKDIXMVEGR-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

2-bromo-5-[1-chloro-2-(2-nitrophenyl)ethyl]furan
CID 63017384
1-[2-(2-bromophenyl)-2-chloroethyl]-2-nitrobenzene
CID 63519874
1-(2-chloro-3-methoxypropyl)-2-nitrobenzene
CID 63205567
2-chloro-1-[1-chloro-2-(2-nitrophenyl)ethyl]-4-methylbenzene
CID 106863723
1-(2,2-dibromoethyl)-2-nitrobenzene
CID 3803942
1-(2,2-difluoroethyl)-2-nitrobenzene
CID 142566464
1,4-dichloro-2-[1-chloro-2-(2-nitrophenyl)ethyl]benzene
CID 63519709
1-(2-chloro-2-diethoxyphosphorylethyl)-2-nitrobenzene
CID 174578968
1-[1-chloro-2-(2-nitrophenyl)ethyl]-2,3-difluorobenzene
CID 63017760
2-(2-nitrophenyl)-1-(2,4,5-trimethylfuran-3-yl)ethanamine
CID 65153343
1-(2,2-dimethoxyethyl)-2-nitrobenzene
CID 10330783
1-(2-nitrophenyl)nonan-2-amine
CID 61078660

Frequently Asked Questions

What is the IUPAC name of 2-[1-chloro-2-(2-nitrophenyl)ethyl]-5-ethylfuran?
The IUPAC name of 2-[1-chloro-2-(2-nitrophenyl)ethyl]-5-ethylfuran (CID 79083955) is 2-[1-chloro-2-(2-nitrophenyl)ethyl]-5-ethylfuran.
What is the SMILES notation for 2-[1-chloro-2-(2-nitrophenyl)ethyl]-5-ethylfuran?
The canonical SMILES for 2-[1-chloro-2-(2-nitrophenyl)ethyl]-5-ethylfuran is CCc1ccc(C(Cl)Cc2ccccc2[N+](=O)[O-])o1.
What is the InChIKey of 2-[1-chloro-2-(2-nitrophenyl)ethyl]-5-ethylfuran?
The InChIKey is OOXKVKDIXMVEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO3/c1-2-11-7-8-14(19-11)12(15)9-10-5-3-4-6-13(10)16(17)18/h3-8,12H,2,9H2,1H3.
What are the key properties of 2-[1-chloro-2-(2-nitrophenyl)ethyl]-5-ethylfuran?
2-[1-chloro-2-(2-nitrophenyl)ethyl]-5-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 2-[1-chloro-2-(2-nitrophenyl)ethyl]-5-ethylfuran is sourced from PubChem (CID 79083955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).