3-nitro-N-[(E)-(3-nitrophenyl)methylideneamino]benzamide

C14H10N4O5 — CID 6870679

IUPAC3-nitro-N-[(E)-(3-nitrophenyl)methylideneamino]benzamide
SMILESO=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H10N4O5/c19-14(11-4-2-6-13(8-11)18(22)23)16-15-9-10-3-1-5-12(7-10)17(20)21/h1-9H,(H,16,19)/b15-9+
InChIKeyLXSAONRNDPQYTB-OQLLNIDSSA-N
MW314.26 g/mol
LogP2.27
Rot. Bonds5

About 3-nitro-N-[(E)-(3-nitrophenyl)methylideneamino]benzamide

3-nitro-N-[(E)-(3-nitrophenyl)methylideneamino]benzamide (PubChem CID 6870679) has the molecular formula C14H10N4O5 and a molecular weight of 314.26 g/mol. Its IUPAC name is 3-nitro-N-[(E)-(3-nitrophenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name3-nitro-N-[(E)-(3-nitrophenyl)methylideneamino]benzamide
PubChem CID6870679
Molecular FormulaC14H10N4O5
Molecular Weight314.26 g/mol
Exact Mass314.07
IUPAC Name3-nitro-N-[(E)-(3-nitrophenyl)methylideneamino]benzamide
SMILESO=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H10N4O5/c19-14(11-4-2-6-13(8-11)18(22)23)16-15-9-10-3-1-5-12(7-10)17(20)21/h1-9H,(H,16,19)/b15-9+
InChIKeyLXSAONRNDPQYTB-OQLLNIDSSA-N
XLogP2.27
TPSA127.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.26
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-nitro-N-[(E)-(3-nitrophenyl)methylideneamino]benzamide?
The IUPAC name of 3-nitro-N-[(E)-(3-nitrophenyl)methylideneamino]benzamide (CID 6870679) is 3-nitro-N-[(E)-(3-nitrophenyl)methylideneamino]benzamide.
What is the SMILES notation for 3-nitro-N-[(E)-(3-nitrophenyl)methylideneamino]benzamide?
The canonical SMILES for 3-nitro-N-[(E)-(3-nitrophenyl)methylideneamino]benzamide is O=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-[(E)-(3-nitrophenyl)methylideneamino]benzamide?
The InChIKey is LXSAONRNDPQYTB-OQLLNIDSSA-N. The full InChI is InChI=1S/C14H10N4O5/c19-14(11-4-2-6-13(8-11)18(22)23)16-15-9-10-3-1-5-12(7-10)17(20)21/h1-9H,(H,16,19)/b15-9+.
What are the key properties of 3-nitro-N-[(E)-(3-nitrophenyl)methylideneamino]benzamide?
3-nitro-N-[(E)-(3-nitrophenyl)methylideneamino]benzamide has a molecular weight of 314.26 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[(E)-(3-nitrophenyl)methylideneamino]benzamide is sourced from PubChem (CID 6870679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).