1-nitro-4-(1-phenylethyl)benzene

C14H13NO2 — CID 11790935

IUPAC1-nitro-4-(1-phenylethyl)benzene
SMILESCC(c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H13NO2/c1-11(12-5-3-2-4-6-12)13-7-9-14(10-8-13)15(16)17/h2-11H,1H3
InChIKeyUYPQXFNYCFXCPU-UHFFFAOYSA-N
MW227.26 g/mol
LogP3.75
Rot. Bonds3

About 1-nitro-4-(1-phenylethyl)benzene

1-nitro-4-(1-phenylethyl)benzene (PubChem CID 11790935) has the molecular formula C14H13NO2 and a molecular weight of 227.26 g/mol. Its IUPAC name is 1-nitro-4-(1-phenylethyl)benzene.

Molecular Properties

Compound Name1-nitro-4-(1-phenylethyl)benzene
PubChem CID11790935
Molecular FormulaC14H13NO2
Molecular Weight227.26 g/mol
Exact Mass227.09
IUPAC Name1-nitro-4-(1-phenylethyl)benzene
SMILESCC(c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H13NO2/c1-11(12-5-3-2-4-6-12)13-7-9-14(10-8-13)15(16)17/h2-11H,1H3
InChIKeyUYPQXFNYCFXCPU-UHFFFAOYSA-N
XLogP3.75
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 53.75
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'}

Analyze 1-nitro-4-(1-phenylethyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-4-nitrobenzene;1-phenylethylbenzene
CID 145486394
N-[1-(4-nitrophenyl)ethyl]-1-phenylethanamine
CID 43297246
(S)-(4-nitrophenyl)-phenylmethanol
CID 15555304
(4-nitrophenyl)-phenylmethanamine
CID 19975165
1-[benzhydrylsulfanyl(phenyl)methyl]-4-nitrobenzene
CID 172821851
1-[1-(benzenesulfonyl)ethyl]-4-nitrobenzene
CID 4570430
dimethyl-(4-nitrophenyl)-phenylphosphanium
CID 140606508
(1S,2S,3S)-3-chloro-2-methyl-1-(4-nitrophenyl)-3-phenylpropan-1-ol
CID 101391114
1-(1-iodoethyl)-4-nitrobenzene
CID 16663559
1-phenylethylbenzene
CID 142851428
1-phenylethylbenzene
CID 11918
(2S)-2-[1-(4-nitrophenyl)ethylamino]-2-phenylethanol
CID 103784100

Frequently Asked Questions

What is the IUPAC name of 1-nitro-4-(1-phenylethyl)benzene?
The IUPAC name of 1-nitro-4-(1-phenylethyl)benzene (CID 11790935) is 1-nitro-4-(1-phenylethyl)benzene.
What is the SMILES notation for 1-nitro-4-(1-phenylethyl)benzene?
The canonical SMILES for 1-nitro-4-(1-phenylethyl)benzene is CC(c1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-nitro-4-(1-phenylethyl)benzene?
The InChIKey is UYPQXFNYCFXCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2/c1-11(12-5-3-2-4-6-12)13-7-9-14(10-8-13)15(16)17/h2-11H,1H3.
What are the key properties of 1-nitro-4-(1-phenylethyl)benzene?
1-nitro-4-(1-phenylethyl)benzene has a molecular weight of 227.26 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-4-(1-phenylethyl)benzene is sourced from PubChem (CID 11790935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).