1-[2-chloro-2-(4-propan-2-ylphenyl)ethyl]-4-nitrobenzene

C17H18ClNO2 — CID 63518674

IUPAC1-[2-chloro-2-(4-propan-2-ylphenyl)ethyl]-4-nitrobenzene
SMILESCC(C)c1ccc(C(Cl)Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H18ClNO2/c1-12(2)14-5-7-15(8-6-14)17(18)11-13-3-9-16(10-4-13)19(20)21/h3-10,12,17H,11H2,1-2H3
InChIKeyKCAAFFXZTGYRBW-UHFFFAOYSA-N
MW303.79 g/mol
LogP5.24
Rot. Bonds5

About 1-[2-chloro-2-(4-propan-2-ylphenyl)ethyl]-4-nitrobenzene

1-[2-chloro-2-(4-propan-2-ylphenyl)ethyl]-4-nitrobenzene (PubChem CID 63518674) has the molecular formula C17H18ClNO2 and a molecular weight of 303.79 g/mol. Its IUPAC name is 1-[2-chloro-2-(4-propan-2-ylphenyl)ethyl]-4-nitrobenzene.

Molecular Properties

Compound Name1-[2-chloro-2-(4-propan-2-ylphenyl)ethyl]-4-nitrobenzene
PubChem CID63518674
Molecular FormulaC17H18ClNO2
Molecular Weight303.79 g/mol
Exact Mass303.10
IUPAC Name1-[2-chloro-2-(4-propan-2-ylphenyl)ethyl]-4-nitrobenzene
SMILESCC(C)c1ccc(C(Cl)Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H18ClNO2/c1-12(2)14-5-7-15(8-6-14)17(18)11-13-3-9-16(10-4-13)19(20)21/h3-10,12,17H,11H2,1-2H3
InChIKeyKCAAFFXZTGYRBW-UHFFFAOYSA-N
XLogP5.24
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.79
LogP ≤ 55.24
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

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-chloro-2-(4-nitrophenyl)ethanamine
CID 70573232
(1R)-1,2-bis(4-nitrophenyl)ethanol
CID 7046140
2-[1-chloro-2-(4-nitrophenyl)ethyl]-1,3,5-trimethylbenzene
CID 63542458
2-chloro-5-[1-chloro-2-(4-nitrophenyl)ethyl]thiophene
CID 55149737
1-(4-chlorophenyl)-N-methyl-2-(4-nitrophenyl)ethanamine
CID 61064293
1-nitro-4-propan-2-ylbenzene;propanoic acid
CID 162240103
2-(4-chlorophenyl)-3-(4-nitrophenyl)propanoic acid
CID 79430528
1-[1-chloro-2-[2-chloro-2-(4-nitrophenyl)ethoxy]ethyl]-4-nitrobenzene
CID 121005161
1-(1-chloro-3-methoxypropyl)-4-nitrobenzene
CID 23269240
1-(2-bromo-3-methylpentyl)-4-nitrobenzene
CID 63017985

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-2-(4-propan-2-ylphenyl)ethyl]-4-nitrobenzene?
The IUPAC name of 1-[2-chloro-2-(4-propan-2-ylphenyl)ethyl]-4-nitrobenzene (CID 63518674) is 1-[2-chloro-2-(4-propan-2-ylphenyl)ethyl]-4-nitrobenzene.
What is the SMILES notation for 1-[2-chloro-2-(4-propan-2-ylphenyl)ethyl]-4-nitrobenzene?
The canonical SMILES for 1-[2-chloro-2-(4-propan-2-ylphenyl)ethyl]-4-nitrobenzene is CC(C)c1ccc(C(Cl)Cc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-[2-chloro-2-(4-propan-2-ylphenyl)ethyl]-4-nitrobenzene?
The InChIKey is KCAAFFXZTGYRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO2/c1-12(2)14-5-7-15(8-6-14)17(18)11-13-3-9-16(10-4-13)19(20)21/h3-10,12,17H,11H2,1-2H3.
What are the key properties of 1-[2-chloro-2-(4-propan-2-ylphenyl)ethyl]-4-nitrobenzene?
1-[2-chloro-2-(4-propan-2-ylphenyl)ethyl]-4-nitrobenzene has a molecular weight of 303.79 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-2-(4-propan-2-ylphenyl)ethyl]-4-nitrobenzene is sourced from PubChem (CID 63518674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).