4-bromo-N-[[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]benzamide

C20H13BrN4O6 — CID 2250273

IUPAC4-bromo-N-[[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]benzamide
SMILESO=C(NN=Cc1cccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1)c1ccc(Br)cc1
InChIInChI=1S/C20H13BrN4O6/c21-15-6-4-14(5-7-15)20(26)23-22-12-13-2-1-3-17(10-13)31-19-9-8-16(24(27)28)11-18(19)25(29)30/h1-12H,(H,23,26)
InChIKeyCQLNCAGBDMMISG-UHFFFAOYSA-N
MW485.25 g/mol
LogP4.82
Rot. Bonds7

About 4-bromo-N-[[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]benzamide

4-bromo-N-[[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]benzamide (PubChem CID 2250273) has the molecular formula C20H13BrN4O6 and a molecular weight of 485.25 g/mol. Its IUPAC name is 4-bromo-N-[[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-bromo-N-[[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]benzamide
PubChem CID2250273
Molecular FormulaC20H13BrN4O6
Molecular Weight485.25 g/mol
Exact Mass484.00
IUPAC Name4-bromo-N-[[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]benzamide
SMILESO=C(NN=Cc1cccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1)c1ccc(Br)cc1
InChIInChI=1S/C20H13BrN4O6/c21-15-6-4-14(5-7-15)20(26)23-22-12-13-2-1-3-17(10-13)31-19-9-8-16(24(27)28)11-18(19)25(29)30/h1-12H,(H,23,26)
InChIKeyCQLNCAGBDMMISG-UHFFFAOYSA-N
XLogP4.82
TPSA136.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.25
LogP ≤ 54.82
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

3-bromo-N-[[3-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]benzamide
CID 1001701
2-chloro-N-[(Z)-[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-4-methylbenzamide
CID 41339746
N-[2-[(2Z)-2-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 6079817
N-[(3-bromophenyl)methylideneamino]-4-nitrobenzamide
CID 3960646
3-bromo-N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]benzamide
CID 71951551
N-[(3-methoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 931984
N-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-4-methoxybenzamide
CID 40963712
N-[[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-2-(2-methoxyanilino)acetamide
CID 27877625
3,4-dimethoxy-N-[(E)-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]benzamide
CID 126332450
2-[[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]guanidine
CID 168592206
3,5-dinitro-N-[(3-phenoxyphenyl)methylideneamino]benzamide
CID 171135969
N-[(Z)-[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-2,3,4,5,6-pentafluoroaniline
CID 6257662

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]benzamide?
The IUPAC name of 4-bromo-N-[[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]benzamide (CID 2250273) is 4-bromo-N-[[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]benzamide.
What is the SMILES notation for 4-bromo-N-[[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]benzamide?
The canonical SMILES for 4-bromo-N-[[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]benzamide is O=C(NN=Cc1cccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]benzamide?
The InChIKey is CQLNCAGBDMMISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrN4O6/c21-15-6-4-14(5-7-15)20(26)23-22-12-13-2-1-3-17(10-13)31-19-9-8-16(24(27)28)11-18(19)25(29)30/h1-12H,(H,23,26).
What are the key properties of 4-bromo-N-[[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]benzamide?
4-bromo-N-[[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]benzamide has a molecular weight of 485.25 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]benzamide is sourced from PubChem (CID 2250273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).