N-[(E)-(4-methoxyphenyl)methylideneamino]-2-nitroaniline

C14H13N3O3 — CID 5331804

IUPACN-[(E)-(4-methoxyphenyl)methylideneamino]-2-nitroaniline
SMILESCOc1ccc(/C=N/Nc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H13N3O3/c1-20-12-8-6-11(7-9-12)10-15-16-13-4-2-3-5-14(13)17(18)19/h2-10,16H,1H3/b15-10+
InChIKeyCGYHMEUXCLTFDG-XNTDXEJSSA-N
MW271.28 g/mol
LogP3.05
Rot. Bonds5

About N-[(E)-(4-methoxyphenyl)methylideneamino]-2-nitroaniline

N-[(E)-(4-methoxyphenyl)methylideneamino]-2-nitroaniline (PubChem CID 5331804) has the molecular formula C14H13N3O3 and a molecular weight of 271.28 g/mol. Its IUPAC name is N-[(E)-(4-methoxyphenyl)methylideneamino]-2-nitroaniline.

Molecular Properties

Compound NameN-[(E)-(4-methoxyphenyl)methylideneamino]-2-nitroaniline
PubChem CID5331804
Molecular FormulaC14H13N3O3
Molecular Weight271.28 g/mol
Exact Mass271.10
IUPAC NameN-[(E)-(4-methoxyphenyl)methylideneamino]-2-nitroaniline
SMILESCOc1ccc(/C=N/Nc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H13N3O3/c1-20-12-8-6-11(7-9-12)10-15-16-13-4-2-3-5-14(13)17(18)19/h2-10,16H,1H3/b15-10+
InChIKeyCGYHMEUXCLTFDG-XNTDXEJSSA-N
XLogP3.05
TPSA76.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 53.05
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)-(4-methoxyphenyl)methylideneamino]-2-nitroaniline?
The IUPAC name of N-[(E)-(4-methoxyphenyl)methylideneamino]-2-nitroaniline (CID 5331804) is N-[(E)-(4-methoxyphenyl)methylideneamino]-2-nitroaniline.
What is the SMILES notation for N-[(E)-(4-methoxyphenyl)methylideneamino]-2-nitroaniline?
The canonical SMILES for N-[(E)-(4-methoxyphenyl)methylideneamino]-2-nitroaniline is COc1ccc(/C=N/Nc2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[(E)-(4-methoxyphenyl)methylideneamino]-2-nitroaniline?
The InChIKey is CGYHMEUXCLTFDG-XNTDXEJSSA-N. The full InChI is InChI=1S/C14H13N3O3/c1-20-12-8-6-11(7-9-12)10-15-16-13-4-2-3-5-14(13)17(18)19/h2-10,16H,1H3/b15-10+.
What are the key properties of N-[(E)-(4-methoxyphenyl)methylideneamino]-2-nitroaniline?
N-[(E)-(4-methoxyphenyl)methylideneamino]-2-nitroaniline has a molecular weight of 271.28 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-methoxyphenyl)methylideneamino]-2-nitroaniline is sourced from PubChem (CID 5331804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).