1-ethyl-4-nitrobenzene;1-phenylethylbenzene

C22H23NO2 — CID 145486394

IUPAC1-ethyl-4-nitrobenzene;1-phenylethylbenzene
SMILESCC(c1ccccc1)c1ccccc1.CCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H14.C8H9NO2/c1-12(13-8-4-2-5-9-13)14-10-6-3-7-11-14;1-2-7-3-5-8(6-4-7)9(10)11/h2-12H,1H3;3-6H,2H2,1H3
InChIKeyRBIWVYWPBCVNMZ-UHFFFAOYSA-N
MW333.43 g/mol
LogP6.00
Rot. Bonds4

About 1-ethyl-4-nitrobenzene;1-phenylethylbenzene

1-ethyl-4-nitrobenzene;1-phenylethylbenzene (PubChem CID 145486394) has the molecular formula C22H23NO2 and a molecular weight of 333.43 g/mol. Its IUPAC name is 1-ethyl-4-nitrobenzene;1-phenylethylbenzene.

Molecular Properties

Compound Name1-ethyl-4-nitrobenzene;1-phenylethylbenzene
PubChem CID145486394
Molecular FormulaC22H23NO2
Molecular Weight333.43 g/mol
Exact Mass333.17
IUPAC Name1-ethyl-4-nitrobenzene;1-phenylethylbenzene
SMILESCC(c1ccccc1)c1ccccc1.CCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H14.C8H9NO2/c1-12(13-8-4-2-5-9-13)14-10-6-3-7-11-14;1-2-7-3-5-8(6-4-7)9(10)11/h2-12H,1H3;3-6H,2H2,1H3
InChIKeyRBIWVYWPBCVNMZ-UHFFFAOYSA-N
XLogP6.00
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.43
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-nitro-4-(1-phenylethyl)benzene
CID 11790935
azane;1-ethyl-4-nitrobenzene
CID 19043225
4-ethyl-1-[(4-nitrophenyl)methyl]pyridin-1-ium
CID 8857638
N,N-dimethyl-2-(4-nitrophenyl)-1-phenylethanamine
CID 3028333
2-(4-nitrophenyl)-N-(1-phenylethyl)acetamide
CID 2726136
N-[1-(4-nitrophenyl)ethyl]-1-phenylethanamine
CID 43297246
N-[(4-ethylphenyl)methyl]-1-(3-nitrophenyl)ethanamine
CID 60943582
1-(3-chloro-3-phenylpropyl)-4-nitrobenzene
CID 12506435
CID 175211389
CID 175211389
(S)-(4-nitrophenyl)-phenylmethanol
CID 15555304
(4-nitrophenyl)-phenylmethanamine
CID 19975165
dimethyl-(4-nitrophenyl)-phenylphosphanium
CID 140606508

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-nitrobenzene;1-phenylethylbenzene?
The IUPAC name of 1-ethyl-4-nitrobenzene;1-phenylethylbenzene (CID 145486394) is 1-ethyl-4-nitrobenzene;1-phenylethylbenzene.
What is the SMILES notation for 1-ethyl-4-nitrobenzene;1-phenylethylbenzene?
The canonical SMILES for 1-ethyl-4-nitrobenzene;1-phenylethylbenzene is CC(c1ccccc1)c1ccccc1.CCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-ethyl-4-nitrobenzene;1-phenylethylbenzene?
The InChIKey is RBIWVYWPBCVNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14.C8H9NO2/c1-12(13-8-4-2-5-9-13)14-10-6-3-7-11-14;1-2-7-3-5-8(6-4-7)9(10)11/h2-12H,1H3;3-6H,2H2,1H3.
What are the key properties of 1-ethyl-4-nitrobenzene;1-phenylethylbenzene?
1-ethyl-4-nitrobenzene;1-phenylethylbenzene has a molecular weight of 333.43 g/mol, XLogP of 6.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-nitrobenzene;1-phenylethylbenzene is sourced from PubChem (CID 145486394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).