N-[(E)-1-(4-methoxyphenyl)ethylideneamino]-2,4-dinitroaniline

C15H14N4O5 — CID 5464885

IUPACN-[(E)-1-(4-methoxyphenyl)ethylideneamino]-2,4-dinitroaniline
SMILESCOc1ccc(/C(C)=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H14N4O5/c1-10(11-3-6-13(24-2)7-4-11)16-17-14-8-5-12(18(20)21)9-15(14)19(22)23/h3-9,17H,1-2H3/b16-10+
InChIKeyLGQWOKSOBNUYCG-MHWRWJLKSA-N
MW330.30 g/mol
LogP3.35
Rot. Bonds6

About N-[(E)-1-(4-methoxyphenyl)ethylideneamino]-2,4-dinitroaniline

N-[(E)-1-(4-methoxyphenyl)ethylideneamino]-2,4-dinitroaniline (PubChem CID 5464885) has the molecular formula C15H14N4O5 and a molecular weight of 330.30 g/mol. Its IUPAC name is N-[(E)-1-(4-methoxyphenyl)ethylideneamino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[(E)-1-(4-methoxyphenyl)ethylideneamino]-2,4-dinitroaniline
PubChem CID5464885
Molecular FormulaC15H14N4O5
Molecular Weight330.30 g/mol
Exact Mass330.10
IUPAC NameN-[(E)-1-(4-methoxyphenyl)ethylideneamino]-2,4-dinitroaniline
SMILESCOc1ccc(/C(C)=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H14N4O5/c1-10(11-3-6-13(24-2)7-4-11)16-17-14-8-5-12(18(20)21)9-15(14)19(22)23/h3-9,17H,1-2H3/b16-10+
InChIKeyLGQWOKSOBNUYCG-MHWRWJLKSA-N
XLogP3.35
TPSA119.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-1-(4-methoxyphenyl)ethylideneamino]-2,4-dinitroaniline?
The IUPAC name of N-[(E)-1-(4-methoxyphenyl)ethylideneamino]-2,4-dinitroaniline (CID 5464885) is N-[(E)-1-(4-methoxyphenyl)ethylideneamino]-2,4-dinitroaniline.
What is the SMILES notation for N-[(E)-1-(4-methoxyphenyl)ethylideneamino]-2,4-dinitroaniline?
The canonical SMILES for N-[(E)-1-(4-methoxyphenyl)ethylideneamino]-2,4-dinitroaniline is COc1ccc(/C(C)=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[(E)-1-(4-methoxyphenyl)ethylideneamino]-2,4-dinitroaniline?
The InChIKey is LGQWOKSOBNUYCG-MHWRWJLKSA-N. The full InChI is InChI=1S/C15H14N4O5/c1-10(11-3-6-13(24-2)7-4-11)16-17-14-8-5-12(18(20)21)9-15(14)19(22)23/h3-9,17H,1-2H3/b16-10+.
What are the key properties of N-[(E)-1-(4-methoxyphenyl)ethylideneamino]-2,4-dinitroaniline?
N-[(E)-1-(4-methoxyphenyl)ethylideneamino]-2,4-dinitroaniline has a molecular weight of 330.30 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(4-methoxyphenyl)ethylideneamino]-2,4-dinitroaniline is sourced from PubChem (CID 5464885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).