2-methyl-N-[(E)-1-(3-nitrophenyl)ethylideneamino]benzamide

C16H15N3O3 — CID 5394092

IUPAC2-methyl-N-[(E)-1-(3-nitrophenyl)ethylideneamino]benzamide
SMILESC/C(=N\NC(=O)c1ccccc1C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H15N3O3/c1-11-6-3-4-9-15(11)16(20)18-17-12(2)13-7-5-8-14(10-13)19(21)22/h3-10H,1-2H3,(H,18,20)/b17-12+
InChIKeyCMLWMUUNECBXEM-SFQUDFHCSA-N
MW297.31 g/mol
LogP3.06
Rot. Bonds4

About 2-methyl-N-[(E)-1-(3-nitrophenyl)ethylideneamino]benzamide

2-methyl-N-[(E)-1-(3-nitrophenyl)ethylideneamino]benzamide (PubChem CID 5394092) has the molecular formula C16H15N3O3 and a molecular weight of 297.31 g/mol. Its IUPAC name is 2-methyl-N-[(E)-1-(3-nitrophenyl)ethylideneamino]benzamide.

Molecular Properties

Compound Name2-methyl-N-[(E)-1-(3-nitrophenyl)ethylideneamino]benzamide
PubChem CID5394092
Molecular FormulaC16H15N3O3
Molecular Weight297.31 g/mol
Exact Mass297.11
IUPAC Name2-methyl-N-[(E)-1-(3-nitrophenyl)ethylideneamino]benzamide
SMILESC/C(=N\NC(=O)c1ccccc1C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H15N3O3/c1-11-6-3-4-9-15(11)16(20)18-17-12(2)13-7-5-8-14(10-13)19(21)22/h3-10H,1-2H3,(H,18,20)/b17-12+
InChIKeyCMLWMUUNECBXEM-SFQUDFHCSA-N
XLogP3.06
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-methyl-N-[(E)-1-(3-nitrophenyl)ethylideneamino]benzamide?
The IUPAC name of 2-methyl-N-[(E)-1-(3-nitrophenyl)ethylideneamino]benzamide (CID 5394092) is 2-methyl-N-[(E)-1-(3-nitrophenyl)ethylideneamino]benzamide.
What is the SMILES notation for 2-methyl-N-[(E)-1-(3-nitrophenyl)ethylideneamino]benzamide?
The canonical SMILES for 2-methyl-N-[(E)-1-(3-nitrophenyl)ethylideneamino]benzamide is C/C(=N\NC(=O)c1ccccc1C)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-methyl-N-[(E)-1-(3-nitrophenyl)ethylideneamino]benzamide?
The InChIKey is CMLWMUUNECBXEM-SFQUDFHCSA-N. The full InChI is InChI=1S/C16H15N3O3/c1-11-6-3-4-9-15(11)16(20)18-17-12(2)13-7-5-8-14(10-13)19(21)22/h3-10H,1-2H3,(H,18,20)/b17-12+.
What are the key properties of 2-methyl-N-[(E)-1-(3-nitrophenyl)ethylideneamino]benzamide?
2-methyl-N-[(E)-1-(3-nitrophenyl)ethylideneamino]benzamide has a molecular weight of 297.31 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(E)-1-(3-nitrophenyl)ethylideneamino]benzamide is sourced from PubChem (CID 5394092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).