3-nitro-5-[(E)-3-phenylprop-2-enoxy]aniline

C15H14N2O3 — CID 80865627

IUPAC3-nitro-5-[(E)-3-phenylprop-2-enoxy]aniline
SMILESNc1cc(OC/C=C/c2ccccc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H14N2O3/c16-13-9-14(17(18)19)11-15(10-13)20-8-4-7-12-5-2-1-3-6-12/h1-7,9-11H,8,16H2/b7-4+
InChIKeyJLWPXUUAZIRCCK-QPJJXVBHSA-N
MW270.29 g/mol
LogP3.27
Rot. Bonds5

About 3-nitro-5-[(E)-3-phenylprop-2-enoxy]aniline

3-nitro-5-[(E)-3-phenylprop-2-enoxy]aniline (PubChem CID 80865627) has the molecular formula C15H14N2O3 and a molecular weight of 270.29 g/mol. Its IUPAC name is 3-nitro-5-[(E)-3-phenylprop-2-enoxy]aniline.

Molecular Properties

Compound Name3-nitro-5-[(E)-3-phenylprop-2-enoxy]aniline
PubChem CID80865627
Molecular FormulaC15H14N2O3
Molecular Weight270.29 g/mol
Exact Mass270.10
IUPAC Name3-nitro-5-[(E)-3-phenylprop-2-enoxy]aniline
SMILESNc1cc(OC/C=C/c2ccccc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H14N2O3/c16-13-9-14(17(18)19)11-15(10-13)20-8-4-7-12-5-2-1-3-6-12/h1-7,9-11H,8,16H2/b7-4+
InChIKeyJLWPXUUAZIRCCK-QPJJXVBHSA-N
XLogP3.27
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

3-[(2-fluorophenyl)methoxy]-5-nitroaniline
CID 80876570
4-bromo-2-nitro-1-[(E)-3-phenylprop-2-enoxy]benzene
CID 63462553
1-nitro-4-[[(E)-3-phenylprop-2-enoxy]methyl]benzene
CID 10858524
1-methyl-4-[(E)-3-(4-nitrophenyl)prop-2-enoxy]benzene
CID 6377413
3-but-3-ynoxy-5-nitroaniline
CID 106795604
3-(3-phenylprop-2-enoxy)benzaldehyde
CID 53409573
[(E)-3-phenylprop-2-enyl] (2Z)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate
CID 135056228
3-(2-ethylphenoxy)-5-nitroaniline
CID 80875741
(E)-4-(3-bromo-5-nitrophenoxy)but-2-en-1-amine
CID 103588700
6-methyl-4-(3-phenylprop-2-enoxy)pyran-2-one
CID 54300411
3-amino-5-nitro-N-(2-phenoxyethyl)benzamide
CID 143923153
1-nitro-4-[3-[(E)-3-phenylprop-2-enoxy]prop-1-ynyl]benzene
CID 44556644

Frequently Asked Questions

What is the IUPAC name of 3-nitro-5-[(E)-3-phenylprop-2-enoxy]aniline?
The IUPAC name of 3-nitro-5-[(E)-3-phenylprop-2-enoxy]aniline (CID 80865627) is 3-nitro-5-[(E)-3-phenylprop-2-enoxy]aniline.
What is the SMILES notation for 3-nitro-5-[(E)-3-phenylprop-2-enoxy]aniline?
The canonical SMILES for 3-nitro-5-[(E)-3-phenylprop-2-enoxy]aniline is Nc1cc(OC/C=C/c2ccccc2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-5-[(E)-3-phenylprop-2-enoxy]aniline?
The InChIKey is JLWPXUUAZIRCCK-QPJJXVBHSA-N. The full InChI is InChI=1S/C15H14N2O3/c16-13-9-14(17(18)19)11-15(10-13)20-8-4-7-12-5-2-1-3-6-12/h1-7,9-11H,8,16H2/b7-4+.
What are the key properties of 3-nitro-5-[(E)-3-phenylprop-2-enoxy]aniline?
3-nitro-5-[(E)-3-phenylprop-2-enoxy]aniline has a molecular weight of 270.29 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-5-[(E)-3-phenylprop-2-enoxy]aniline is sourced from PubChem (CID 80865627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).