4-[(E)-[(E)-(4-amino-3-nitrophenyl)methylidenehydrazinylidene]methyl]-2-nitroaniline

C14H12N6O4 — CID 139175508

IUPAC4-[(E)-[(E)-(4-amino-3-nitrophenyl)methylidenehydrazinylidene]methyl]-2-nitroaniline
SMILESNc1ccc(/C=N/N=C/c2ccc(N)c([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H12N6O4/c15-11-3-1-9(5-13(11)19(21)22)7-17-18-8-10-2-4-12(16)14(6-10)20(23)24/h1-8H,15-16H2/b17-7+,18-8+
InChIKeyFYZAUGNCTPSLOM-ZEELXFFVSA-N
MW328.29 g/mol
LogP2.12
Rot. Bonds5

About 4-[(E)-[(E)-(4-amino-3-nitrophenyl)methylidenehydrazinylidene]methyl]-2-nitroaniline

4-[(E)-[(E)-(4-amino-3-nitrophenyl)methylidenehydrazinylidene]methyl]-2-nitroaniline (PubChem CID 139175508) has the molecular formula C14H12N6O4 and a molecular weight of 328.29 g/mol. Its IUPAC name is 4-[(E)-[(E)-(4-amino-3-nitrophenyl)methylidenehydrazinylidene]methyl]-2-nitroaniline.

Molecular Properties

Compound Name4-[(E)-[(E)-(4-amino-3-nitrophenyl)methylidenehydrazinylidene]methyl]-2-nitroaniline
PubChem CID139175508
Molecular FormulaC14H12N6O4
Molecular Weight328.29 g/mol
Exact Mass328.09
IUPAC Name4-[(E)-[(E)-(4-amino-3-nitrophenyl)methylidenehydrazinylidene]methyl]-2-nitroaniline
SMILESNc1ccc(/C=N/N=C/c2ccc(N)c([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H12N6O4/c15-11-3-1-9(5-13(11)19(21)22)7-17-18-8-10-2-4-12(16)14(6-10)20(23)24/h1-8H,15-16H2/b17-7+,18-8+
InChIKeyFYZAUGNCTPSLOM-ZEELXFFVSA-N
XLogP2.12
TPSA163.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 4-[(E)-[(E)-(4-amino-3-nitrophenyl)methylidenehydrazinylidene]methyl]-2-nitroaniline?
The IUPAC name of 4-[(E)-[(E)-(4-amino-3-nitrophenyl)methylidenehydrazinylidene]methyl]-2-nitroaniline (CID 139175508) is 4-[(E)-[(E)-(4-amino-3-nitrophenyl)methylidenehydrazinylidene]methyl]-2-nitroaniline.
What is the SMILES notation for 4-[(E)-[(E)-(4-amino-3-nitrophenyl)methylidenehydrazinylidene]methyl]-2-nitroaniline?
The canonical SMILES for 4-[(E)-[(E)-(4-amino-3-nitrophenyl)methylidenehydrazinylidene]methyl]-2-nitroaniline is Nc1ccc(/C=N/N=C/c2ccc(N)c([N+](=O)[O-])c2)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(E)-[(E)-(4-amino-3-nitrophenyl)methylidenehydrazinylidene]methyl]-2-nitroaniline?
The InChIKey is FYZAUGNCTPSLOM-ZEELXFFVSA-N. The full InChI is InChI=1S/C14H12N6O4/c15-11-3-1-9(5-13(11)19(21)22)7-17-18-8-10-2-4-12(16)14(6-10)20(23)24/h1-8H,15-16H2/b17-7+,18-8+.
What are the key properties of 4-[(E)-[(E)-(4-amino-3-nitrophenyl)methylidenehydrazinylidene]methyl]-2-nitroaniline?
4-[(E)-[(E)-(4-amino-3-nitrophenyl)methylidenehydrazinylidene]methyl]-2-nitroaniline has a molecular weight of 328.29 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[(E)-(4-amino-3-nitrophenyl)methylidenehydrazinylidene]methyl]-2-nitroaniline is sourced from PubChem (CID 139175508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).