2-nitro-N-[(E)-(2-prop-2-enoxyphenyl)methylideneamino]benzamide

C17H15N3O4 — CID 54788854

IUPAC2-nitro-N-[(E)-(2-prop-2-enoxyphenyl)methylideneamino]benzamide
SMILESC=CCOc1ccccc1/C=N/NC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H15N3O4/c1-2-11-24-16-10-6-3-7-13(16)12-18-19-17(21)14-8-4-5-9-15(14)20(22)23/h2-10,12H,1,11H2,(H,19,21)/b18-12+
InChIKeyFATFLBCBQYVWDG-LDADJPATSA-N
MW325.32 g/mol
LogP2.92
Rot. Bonds7

About 2-nitro-N-[(E)-(2-prop-2-enoxyphenyl)methylideneamino]benzamide

2-nitro-N-[(E)-(2-prop-2-enoxyphenyl)methylideneamino]benzamide (PubChem CID 54788854) has the molecular formula C17H15N3O4 and a molecular weight of 325.32 g/mol. Its IUPAC name is 2-nitro-N-[(E)-(2-prop-2-enoxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name2-nitro-N-[(E)-(2-prop-2-enoxyphenyl)methylideneamino]benzamide
PubChem CID54788854
Molecular FormulaC17H15N3O4
Molecular Weight325.32 g/mol
Exact Mass325.11
IUPAC Name2-nitro-N-[(E)-(2-prop-2-enoxyphenyl)methylideneamino]benzamide
SMILESC=CCOc1ccccc1/C=N/NC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H15N3O4/c1-2-11-24-16-10-6-3-7-13(16)12-18-19-17(21)14-8-4-5-9-15(14)20(22)23/h2-10,12H,1,11H2,(H,19,21)/b18-12+
InChIKeyFATFLBCBQYVWDG-LDADJPATSA-N
XLogP2.92
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2-ethoxyphenyl)methylideneamino]-2-nitrobenzamide
CID 676026
N-[[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-nitrobenzamide
CID 4543105
N-[(2-nitrophenyl)methylideneamino]-4-prop-2-enoxybenzamide
CID 4925685
N-[(E)-(2-prop-2-enoxyphenyl)methylideneamino]-2-propoxybenzamide
CID 54788819
4-phenyl-N-[(E)-(2-prop-2-enoxyphenyl)methylideneamino]benzamide
CID 54788843
N,N'-bis[(Z)-(2-prop-2-enoxyphenyl)methylideneamino]butanediamide
CID 6003774
4-chloro-N-[(E)-(2-prop-2-enoxyphenyl)methylideneamino]benzamide
CID 5334393
2-nitro-N-[(E)-[4-[(E)-[(2-nitrobenzoyl)hydrazinylidene]methyl]phenyl]methylideneamino]benzamide
CID 6870006
N,N'-bis[(2-prop-2-enoxyphenyl)methylideneamino]pentanediamide
CID 3634510
2-methyl-N-[2-[[(E)-[2-[(2-nitrophenyl)methoxy]phenyl]methylideneamino]carbamoyl]phenyl]benzamide
CID 6875982
N-[(Z)-(1-hydroxynaphthalen-2-yl)methylideneamino]-2-nitrobenzamide
CID 136670478
4-methoxy-N-[(Z)-(2-prop-2-enoxyphenyl)methylideneamino]benzamide
CID 6302836

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-[(E)-(2-prop-2-enoxyphenyl)methylideneamino]benzamide?
The IUPAC name of 2-nitro-N-[(E)-(2-prop-2-enoxyphenyl)methylideneamino]benzamide (CID 54788854) is 2-nitro-N-[(E)-(2-prop-2-enoxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 2-nitro-N-[(E)-(2-prop-2-enoxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 2-nitro-N-[(E)-(2-prop-2-enoxyphenyl)methylideneamino]benzamide is C=CCOc1ccccc1/C=N/NC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-N-[(E)-(2-prop-2-enoxyphenyl)methylideneamino]benzamide?
The InChIKey is FATFLBCBQYVWDG-LDADJPATSA-N. The full InChI is InChI=1S/C17H15N3O4/c1-2-11-24-16-10-6-3-7-13(16)12-18-19-17(21)14-8-4-5-9-15(14)20(22)23/h2-10,12H,1,11H2,(H,19,21)/b18-12+.
What are the key properties of 2-nitro-N-[(E)-(2-prop-2-enoxyphenyl)methylideneamino]benzamide?
2-nitro-N-[(E)-(2-prop-2-enoxyphenyl)methylideneamino]benzamide has a molecular weight of 325.32 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-[(E)-(2-prop-2-enoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 54788854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).