4-nitro-N-[(E)-4-phenylbut-3-en-2-yl]aniline

C16H16N2O2 — CID 177450662

IUPAC4-nitro-N-[(E)-4-phenylbut-3-en-2-yl]aniline
SMILESCC(/C=C/c1ccccc1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H16N2O2/c1-13(7-8-14-5-3-2-4-6-14)17-15-9-11-16(12-10-15)18(19)20/h2-13,17H,1H3/b8-7+
InChIKeyJQXUMTDNJGTZPQ-BQYQJAHWSA-N
MW268.32 g/mol
LogP4.11
Rot. Bonds5

About 4-nitro-N-[(E)-4-phenylbut-3-en-2-yl]aniline

4-nitro-N-[(E)-4-phenylbut-3-en-2-yl]aniline (PubChem CID 177450662) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 4-nitro-N-[(E)-4-phenylbut-3-en-2-yl]aniline.

Molecular Properties

Compound Name4-nitro-N-[(E)-4-phenylbut-3-en-2-yl]aniline
PubChem CID177450662
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name4-nitro-N-[(E)-4-phenylbut-3-en-2-yl]aniline
SMILESCC(/C=C/c1ccccc1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H16N2O2/c1-13(7-8-14-5-3-2-4-6-14)17-15-9-11-16(12-10-15)18(19)20/h2-13,17H,1H3/b8-7+
InChIKeyJQXUMTDNJGTZPQ-BQYQJAHWSA-N
XLogP4.11
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(1E,4E)-1-(4-nitrophenyl)-5-phenylpenta-1,4-dien-3-ol
CID 23263853
(E,2S)-4-(4-nitrophenyl)but-3-en-2-ol
CID 23730866
[(E)-3-nitrobut-1-enyl]benzene
CID 88669673
1-nitro-4-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]benzene
CID 6258529
N-[(2S)-3-methylbutan-2-yl]-4-nitroaniline
CID 28826145
(Z)-N-(4-nitrophenyl)-3-phenylprop-2-enamide
CID 92909984
(E)-N-(4-nitrophenyl)-4-phenylbut-3-enamide
CID 62706949
4-nitro-N-[(E,3R)-1-phenylpent-1-en-3-yl]benzenesulfonamide
CID 139051166
(2S)-2-(4-nitroanilino)propanoic acid;hydrochloride
CID 69175766
N-[(E)-benzylideneamino]-4-nitroaniline
CID 6436771
2-anilino-N-[(E)-(4-nitrophenyl)methylideneamino]propanamide
CID 19579212
6-nitro-3-[(E)-4-phenylbut-3-en-2-yl]-1H-indole
CID 122373985

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[(E)-4-phenylbut-3-en-2-yl]aniline?
The IUPAC name of 4-nitro-N-[(E)-4-phenylbut-3-en-2-yl]aniline (CID 177450662) is 4-nitro-N-[(E)-4-phenylbut-3-en-2-yl]aniline.
What is the SMILES notation for 4-nitro-N-[(E)-4-phenylbut-3-en-2-yl]aniline?
The canonical SMILES for 4-nitro-N-[(E)-4-phenylbut-3-en-2-yl]aniline is CC(/C=C/c1ccccc1)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-nitro-N-[(E)-4-phenylbut-3-en-2-yl]aniline?
The InChIKey is JQXUMTDNJGTZPQ-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H16N2O2/c1-13(7-8-14-5-3-2-4-6-14)17-15-9-11-16(12-10-15)18(19)20/h2-13,17H,1H3/b8-7+.
What are the key properties of 4-nitro-N-[(E)-4-phenylbut-3-en-2-yl]aniline?
4-nitro-N-[(E)-4-phenylbut-3-en-2-yl]aniline has a molecular weight of 268.32 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[(E)-4-phenylbut-3-en-2-yl]aniline is sourced from PubChem (CID 177450662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).