3,5-dinitro-N-[(3-phenoxyphenyl)methylideneamino]benzamide

C20H14N4O6 — CID 171135969

IUPAC3,5-dinitro-N-[(3-phenoxyphenyl)methylideneamino]benzamide
SMILESO=C(NN=Cc1cccc(Oc2ccccc2)c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C20H14N4O6/c25-20(15-10-16(23(26)27)12-17(11-15)24(28)29)22-21-13-14-5-4-8-19(9-14)30-18-6-2-1-3-7-18/h1-13H,(H,22,25)
InChIKeyGOIOMDHQWJJQDG-UHFFFAOYSA-N
MW406.35 g/mol
LogP4.06
Rot. Bonds7

About 3,5-dinitro-N-[(3-phenoxyphenyl)methylideneamino]benzamide

3,5-dinitro-N-[(3-phenoxyphenyl)methylideneamino]benzamide (PubChem CID 171135969) has the molecular formula C20H14N4O6 and a molecular weight of 406.35 g/mol. Its IUPAC name is 3,5-dinitro-N-[(3-phenoxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name3,5-dinitro-N-[(3-phenoxyphenyl)methylideneamino]benzamide
PubChem CID171135969
Molecular FormulaC20H14N4O6
Molecular Weight406.35 g/mol
Exact Mass406.09
IUPAC Name3,5-dinitro-N-[(3-phenoxyphenyl)methylideneamino]benzamide
SMILESO=C(NN=Cc1cccc(Oc2ccccc2)c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C20H14N4O6/c25-20(15-10-16(23(26)27)12-17(11-15)24(28)29)22-21-13-14-5-4-8-19(9-14)30-18-6-2-1-3-7-18/h1-13H,(H,22,25)
InChIKeyGOIOMDHQWJJQDG-UHFFFAOYSA-N
XLogP4.06
TPSA136.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.35
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

N-[(E)-(3-phenoxyphenyl)methylideneamino]benzamide
CID 6870929
3-hydroxy-N-[(E)-(3-phenoxyphenyl)methylideneamino]benzamide
CID 6911430
3-amino-N-[(E)-[3-[(Z)-[(3-amino-5-nitrobenzoyl)hydrazinylidene]methyl]phenyl]methylideneamino]-5-nitrobenzamide
CID 39844328
N-[(3-methoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 931984
3-chloro-N-[(Z)-(3-phenoxyphenyl)methylideneamino]benzamide
CID 94847748
N-[(E)-(3-nitrophenyl)methylideneamino]-4-phenylbenzamide
CID 6897881
4-bromo-N-[[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]benzamide
CID 2250273
2-amino-N-[(E)-(3-phenoxyphenyl)methylideneamino]benzamide
CID 110337163
N-[4-[[(E)-(3-methoxyphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide
CID 46496222
4-methoxy-N-[(Z)-(3-nitrophenyl)methylideneamino]benzamide
CID 5403791
4-(benzenesulfonamido)-N-[(Z)-(3-phenoxyphenyl)methylideneamino]benzamide
CID 6021387
4-hydroxy-3-methoxy-N-[(3-phenoxyphenyl)methylideneamino]benzamide
CID 24818461

Frequently Asked Questions

What is the IUPAC name of 3,5-dinitro-N-[(3-phenoxyphenyl)methylideneamino]benzamide?
The IUPAC name of 3,5-dinitro-N-[(3-phenoxyphenyl)methylideneamino]benzamide (CID 171135969) is 3,5-dinitro-N-[(3-phenoxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 3,5-dinitro-N-[(3-phenoxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 3,5-dinitro-N-[(3-phenoxyphenyl)methylideneamino]benzamide is O=C(NN=Cc1cccc(Oc2ccccc2)c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of 3,5-dinitro-N-[(3-phenoxyphenyl)methylideneamino]benzamide?
The InChIKey is GOIOMDHQWJJQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O6/c25-20(15-10-16(23(26)27)12-17(11-15)24(28)29)22-21-13-14-5-4-8-19(9-14)30-18-6-2-1-3-7-18/h1-13H,(H,22,25).
What are the key properties of 3,5-dinitro-N-[(3-phenoxyphenyl)methylideneamino]benzamide?
3,5-dinitro-N-[(3-phenoxyphenyl)methylideneamino]benzamide has a molecular weight of 406.35 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dinitro-N-[(3-phenoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 171135969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).