N-[(E)-(2-ethoxyphenyl)methylideneamino]-2-nitroaniline

C15H15N3O3 — CID 5332424

IUPACN-[(E)-(2-ethoxyphenyl)methylideneamino]-2-nitroaniline
SMILESCCOc1ccccc1/C=N/Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H15N3O3/c1-2-21-15-10-6-3-7-12(15)11-16-17-13-8-4-5-9-14(13)18(19)20/h3-11,17H,2H2,1H3/b16-11+
InChIKeyOHKLZJIMESJKFG-LFIBNONCSA-N
MW285.30 g/mol
LogP3.44
Rot. Bonds6

About N-[(E)-(2-ethoxyphenyl)methylideneamino]-2-nitroaniline

N-[(E)-(2-ethoxyphenyl)methylideneamino]-2-nitroaniline (PubChem CID 5332424) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is N-[(E)-(2-ethoxyphenyl)methylideneamino]-2-nitroaniline.

Molecular Properties

Compound NameN-[(E)-(2-ethoxyphenyl)methylideneamino]-2-nitroaniline
PubChem CID5332424
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC NameN-[(E)-(2-ethoxyphenyl)methylideneamino]-2-nitroaniline
SMILESCCOc1ccccc1/C=N/Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H15N3O3/c1-2-21-15-10-6-3-7-12(15)11-16-17-13-8-4-5-9-14(13)18(19)20/h3-11,17H,2H2,1H3/b16-11+
InChIKeyOHKLZJIMESJKFG-LFIBNONCSA-N
XLogP3.44
TPSA76.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-ethoxyphenyl)methylideneamino]-2-nitroaniline?
The IUPAC name of N-[(E)-(2-ethoxyphenyl)methylideneamino]-2-nitroaniline (CID 5332424) is N-[(E)-(2-ethoxyphenyl)methylideneamino]-2-nitroaniline.
What is the SMILES notation for N-[(E)-(2-ethoxyphenyl)methylideneamino]-2-nitroaniline?
The canonical SMILES for N-[(E)-(2-ethoxyphenyl)methylideneamino]-2-nitroaniline is CCOc1ccccc1/C=N/Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[(E)-(2-ethoxyphenyl)methylideneamino]-2-nitroaniline?
The InChIKey is OHKLZJIMESJKFG-LFIBNONCSA-N. The full InChI is InChI=1S/C15H15N3O3/c1-2-21-15-10-6-3-7-12(15)11-16-17-13-8-4-5-9-14(13)18(19)20/h3-11,17H,2H2,1H3/b16-11+.
What are the key properties of N-[(E)-(2-ethoxyphenyl)methylideneamino]-2-nitroaniline?
N-[(E)-(2-ethoxyphenyl)methylideneamino]-2-nitroaniline has a molecular weight of 285.30 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-ethoxyphenyl)methylideneamino]-2-nitroaniline is sourced from PubChem (CID 5332424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).