2-[1-chloro-2-(4-nitrophenyl)ethyl]-1,3,5-trimethylbenzene

C17H18ClNO2 — CID 63542458

IUPAC2-[1-chloro-2-(4-nitrophenyl)ethyl]-1,3,5-trimethylbenzene
SMILESCc1cc(C)c(C(Cl)Cc2ccc([N+](=O)[O-])cc2)c(C)c1
InChIInChI=1S/C17H18ClNO2/c1-11-8-12(2)17(13(3)9-11)16(18)10-14-4-6-15(7-5-14)19(20)21/h4-9,16H,10H2,1-3H3
InChIKeyITOXNNZWCZGTOA-UHFFFAOYSA-N
MW303.79 g/mol
LogP5.04
Rot. Bonds4

About 2-[1-chloro-2-(4-nitrophenyl)ethyl]-1,3,5-trimethylbenzene

2-[1-chloro-2-(4-nitrophenyl)ethyl]-1,3,5-trimethylbenzene (PubChem CID 63542458) has the molecular formula C17H18ClNO2 and a molecular weight of 303.79 g/mol. Its IUPAC name is 2-[1-chloro-2-(4-nitrophenyl)ethyl]-1,3,5-trimethylbenzene.

Molecular Properties

Compound Name2-[1-chloro-2-(4-nitrophenyl)ethyl]-1,3,5-trimethylbenzene
PubChem CID63542458
Molecular FormulaC17H18ClNO2
Molecular Weight303.79 g/mol
Exact Mass303.10
IUPAC Name2-[1-chloro-2-(4-nitrophenyl)ethyl]-1,3,5-trimethylbenzene
SMILESCc1cc(C)c(C(Cl)Cc2ccc([N+](=O)[O-])cc2)c(C)c1
InChIInChI=1S/C17H18ClNO2/c1-11-8-12(2)17(13(3)9-11)16(18)10-14-4-6-15(7-5-14)19(20)21/h4-9,16H,10H2,1-3H3
InChIKeyITOXNNZWCZGTOA-UHFFFAOYSA-N
XLogP5.04
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.79
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

1-[2-chloro-2-(4-propan-2-ylphenyl)ethyl]-4-nitrobenzene
CID 63518674
3-[1-chloro-2-(4-nitrophenyl)ethyl]-2-methylfuran
CID 63016083
1-chloro-2-(4-nitrophenyl)ethanamine
CID 70573232
1-chloro-2-[1-chloro-2-(4-nitrophenyl)ethyl]-3-fluorobenzene
CID 63518677
4-[1-chloro-2-(4-nitrophenyl)ethyl]-2-fluoro-1-methoxybenzene
CID 63017008
2-(4-nitrophenyl)-1-(2,4,6-trimethylphenyl)ethanone
CID 61056907
1-[1-chloro-2-(4-nitrophenyl)ethyl]-3-iodobenzene
CID 55224253
2-[1-chloro-2-(4-nitrophenyl)ethyl]-1,4-difluorobenzene
CID 63016833
(2S)-2-chloro-3-(4-nitrophenyl)propanenitrile
CID 691958
2-chloro-5-[1-chloro-2-(4-nitrophenyl)ethyl]thiophene
CID 55149737
3-[1-chloro-2-(4-nitrophenyl)ethyl]-2-ethylfuran
CID 114103875
1-methyl-4-[2-(4-nitrophenyl)ethyl]benzene
CID 70154715

Frequently Asked Questions

What is the IUPAC name of 2-[1-chloro-2-(4-nitrophenyl)ethyl]-1,3,5-trimethylbenzene?
The IUPAC name of 2-[1-chloro-2-(4-nitrophenyl)ethyl]-1,3,5-trimethylbenzene (CID 63542458) is 2-[1-chloro-2-(4-nitrophenyl)ethyl]-1,3,5-trimethylbenzene.
What is the SMILES notation for 2-[1-chloro-2-(4-nitrophenyl)ethyl]-1,3,5-trimethylbenzene?
The canonical SMILES for 2-[1-chloro-2-(4-nitrophenyl)ethyl]-1,3,5-trimethylbenzene is Cc1cc(C)c(C(Cl)Cc2ccc([N+](=O)[O-])cc2)c(C)c1.
What is the InChIKey of 2-[1-chloro-2-(4-nitrophenyl)ethyl]-1,3,5-trimethylbenzene?
The InChIKey is ITOXNNZWCZGTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO2/c1-11-8-12(2)17(13(3)9-11)16(18)10-14-4-6-15(7-5-14)19(20)21/h4-9,16H,10H2,1-3H3.
What are the key properties of 2-[1-chloro-2-(4-nitrophenyl)ethyl]-1,3,5-trimethylbenzene?
2-[1-chloro-2-(4-nitrophenyl)ethyl]-1,3,5-trimethylbenzene has a molecular weight of 303.79 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-chloro-2-(4-nitrophenyl)ethyl]-1,3,5-trimethylbenzene is sourced from PubChem (CID 63542458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).