N-[[4-(difluoromethoxy)phenyl]methylideneamino]-3-nitrobenzamide

C15H11F2N3O4 — CID 2327396

IUPACN-[[4-(difluoromethoxy)phenyl]methylideneamino]-3-nitrobenzamide
SMILESO=C(NN=Cc1ccc(OC(F)F)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H11F2N3O4/c16-15(17)24-13-6-4-10(5-7-13)9-18-19-14(21)11-2-1-3-12(8-11)20(22)23/h1-9,15H,(H,19,21)
InChIKeyDNKNKJFEQGTXOT-UHFFFAOYSA-N
MW335.27 g/mol
LogP2.96
Rot. Bonds6

About N-[[4-(difluoromethoxy)phenyl]methylideneamino]-3-nitrobenzamide

N-[[4-(difluoromethoxy)phenyl]methylideneamino]-3-nitrobenzamide (PubChem CID 2327396) has the molecular formula C15H11F2N3O4 and a molecular weight of 335.27 g/mol. Its IUPAC name is N-[[4-(difluoromethoxy)phenyl]methylideneamino]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[[4-(difluoromethoxy)phenyl]methylideneamino]-3-nitrobenzamide
PubChem CID2327396
Molecular FormulaC15H11F2N3O4
Molecular Weight335.27 g/mol
Exact Mass335.07
IUPAC NameN-[[4-(difluoromethoxy)phenyl]methylideneamino]-3-nitrobenzamide
SMILESO=C(NN=Cc1ccc(OC(F)F)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H11F2N3O4/c16-15(17)24-13-6-4-10(5-7-13)9-18-19-14(21)11-2-1-3-12(8-11)20(22)23/h1-9,15H,(H,19,21)
InChIKeyDNKNKJFEQGTXOT-UHFFFAOYSA-N
XLogP2.96
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.27
LogP ≤ 52.96
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-[[4-(difluoromethoxy)phenyl]methylideneamino]-3-nitrobenzamide?
The IUPAC name of N-[[4-(difluoromethoxy)phenyl]methylideneamino]-3-nitrobenzamide (CID 2327396) is N-[[4-(difluoromethoxy)phenyl]methylideneamino]-3-nitrobenzamide.
What is the SMILES notation for N-[[4-(difluoromethoxy)phenyl]methylideneamino]-3-nitrobenzamide?
The canonical SMILES for N-[[4-(difluoromethoxy)phenyl]methylideneamino]-3-nitrobenzamide is O=C(NN=Cc1ccc(OC(F)F)cc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[[4-(difluoromethoxy)phenyl]methylideneamino]-3-nitrobenzamide?
The InChIKey is DNKNKJFEQGTXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F2N3O4/c16-15(17)24-13-6-4-10(5-7-13)9-18-19-14(21)11-2-1-3-12(8-11)20(22)23/h1-9,15H,(H,19,21).
What are the key properties of N-[[4-(difluoromethoxy)phenyl]methylideneamino]-3-nitrobenzamide?
N-[[4-(difluoromethoxy)phenyl]methylideneamino]-3-nitrobenzamide has a molecular weight of 335.27 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(difluoromethoxy)phenyl]methylideneamino]-3-nitrobenzamide is sourced from PubChem (CID 2327396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).