N-[(2-nitrophenyl)methylideneamino]-4-prop-2-enoxybenzamide

C17H15N3O4 — CID 4925685

IUPACN-[(2-nitrophenyl)methylideneamino]-4-prop-2-enoxybenzamide
SMILESC=CCOc1ccc(C(=O)NN=Cc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H15N3O4/c1-2-11-24-15-9-7-13(8-10-15)17(21)19-18-12-14-5-3-4-6-16(14)20(22)23/h2-10,12H,1,11H2,(H,19,21)
InChIKeyZHRZFMQKOALGOX-UHFFFAOYSA-N
MW325.32 g/mol
LogP2.92
Rot. Bonds7

About N-[(2-nitrophenyl)methylideneamino]-4-prop-2-enoxybenzamide

N-[(2-nitrophenyl)methylideneamino]-4-prop-2-enoxybenzamide (PubChem CID 4925685) has the molecular formula C17H15N3O4 and a molecular weight of 325.32 g/mol. Its IUPAC name is N-[(2-nitrophenyl)methylideneamino]-4-prop-2-enoxybenzamide.

Molecular Properties

Compound NameN-[(2-nitrophenyl)methylideneamino]-4-prop-2-enoxybenzamide
PubChem CID4925685
Molecular FormulaC17H15N3O4
Molecular Weight325.32 g/mol
Exact Mass325.11
IUPAC NameN-[(2-nitrophenyl)methylideneamino]-4-prop-2-enoxybenzamide
SMILESC=CCOc1ccc(C(=O)NN=Cc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H15N3O4/c1-2-11-24-15-9-7-13(8-10-15)17(21)19-18-12-14-5-3-4-6-16(14)20(22)23/h2-10,12H,1,11H2,(H,19,21)
InChIKeyZHRZFMQKOALGOX-UHFFFAOYSA-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

4-ethoxy-N-[(Z)-(2-nitrophenyl)methylideneamino]benzamide
CID 5403359
N-(benzylideneamino)-4-prop-2-enoxybenzamide
CID 4925725
2-nitro-N-[(E)-(2-prop-2-enoxyphenyl)methylideneamino]benzamide
CID 54788854
N-[(E)-(2-nitrophenyl)methylideneamino]naphthalene-2-carboxamide
CID 6872935
N-[(2-nitrophenyl)methylideneamino]-4-sulfamoylbenzamide
CID 6737093
4-prop-2-enoxy-N-[[4-[[(4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl]methylideneamino]benzamide
CID 4926312
4-methoxy-N-[(Z)-(2-prop-2-enoxyphenyl)methylideneamino]benzamide
CID 6302836
4-[(4-chloro-3-methylphenoxy)methyl]-N-[(E)-(2-nitrophenyl)methylideneamino]benzamide
CID 42991420
N-[(E)-(4-nitrothiophen-2-yl)methylideneamino]-4-prop-2-enoxybenzamide
CID 46502154
4-[benzenesulfonyl(prop-2-enyl)amino]-N-[(Z)-(2-nitrophenyl)methylideneamino]benzamide
CID 92648462
3,4,5-trimethoxy-N-[(E)-(2-nitrophenyl)methylideneamino]benzamide
CID 6875972
2-(4-methoxyphenoxy)-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide
CID 6870627

Frequently Asked Questions

What is the IUPAC name of N-[(2-nitrophenyl)methylideneamino]-4-prop-2-enoxybenzamide?
The IUPAC name of N-[(2-nitrophenyl)methylideneamino]-4-prop-2-enoxybenzamide (CID 4925685) is N-[(2-nitrophenyl)methylideneamino]-4-prop-2-enoxybenzamide.
What is the SMILES notation for N-[(2-nitrophenyl)methylideneamino]-4-prop-2-enoxybenzamide?
The canonical SMILES for N-[(2-nitrophenyl)methylideneamino]-4-prop-2-enoxybenzamide is C=CCOc1ccc(C(=O)NN=Cc2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[(2-nitrophenyl)methylideneamino]-4-prop-2-enoxybenzamide?
The InChIKey is ZHRZFMQKOALGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4/c1-2-11-24-15-9-7-13(8-10-15)17(21)19-18-12-14-5-3-4-6-16(14)20(22)23/h2-10,12H,1,11H2,(H,19,21).
What are the key properties of N-[(2-nitrophenyl)methylideneamino]-4-prop-2-enoxybenzamide?
N-[(2-nitrophenyl)methylideneamino]-4-prop-2-enoxybenzamide 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 N-[(2-nitrophenyl)methylideneamino]-4-prop-2-enoxybenzamide is sourced from PubChem (CID 4925685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).