3,4-dimethoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide

C16H15N3O5 — CID 6868893

IUPAC3,4-dimethoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
SMILESCOc1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C16H15N3O5/c1-23-14-8-5-12(9-15(14)24-2)16(20)18-17-10-11-3-6-13(7-4-11)19(21)22/h3-10H,1-2H3,(H,18,20)/b17-10+
InChIKeyIBXVTWGJXYTFQY-LICLKQGHSA-N
MW329.31 g/mol
LogP2.38
Rot. Bonds6

About 3,4-dimethoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide

3,4-dimethoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide (PubChem CID 6868893) has the molecular formula C16H15N3O5 and a molecular weight of 329.31 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
PubChem CID6868893
Molecular FormulaC16H15N3O5
Molecular Weight329.31 g/mol
Exact Mass329.10
IUPAC Name3,4-dimethoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
SMILESCOc1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C16H15N3O5/c1-23-14-8-5-12(9-15(14)24-2)16(20)18-17-10-11-3-6-13(7-4-11)19(21)22/h3-10H,1-2H3,(H,18,20)/b17-10+
InChIKeyIBXVTWGJXYTFQY-LICLKQGHSA-N
XLogP2.38
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 52.38
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 3,4-dimethoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide?
The IUPAC name of 3,4-dimethoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide (CID 6868893) is 3,4-dimethoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide.
What is the SMILES notation for 3,4-dimethoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide?
The canonical SMILES for 3,4-dimethoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide is COc1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide?
The InChIKey is IBXVTWGJXYTFQY-LICLKQGHSA-N. The full InChI is InChI=1S/C16H15N3O5/c1-23-14-8-5-12(9-15(14)24-2)16(20)18-17-10-11-3-6-13(7-4-11)19(21)22/h3-10H,1-2H3,(H,18,20)/b17-10+.
What are the key properties of 3,4-dimethoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide?
3,4-dimethoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide has a molecular weight of 329.31 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide is sourced from PubChem (CID 6868893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).