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

C21H15BrN4O7 — CID 71951551

IUPAC3-bromo-N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]benzamide
SMILESCOc1cc(C=NNC(=O)c2cccc(Br)c2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C21H15BrN4O7/c1-32-20-9-13(12-23-24-21(27)14-3-2-4-15(22)10-14)5-7-19(20)33-18-8-6-16(25(28)29)11-17(18)26(30)31/h2-12H,1H3,(H,24,27)
InChIKeyKWDWUCWJBYKYCK-UHFFFAOYSA-N
MW515.28 g/mol
LogP4.83
Rot. Bonds8

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

3-bromo-N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]benzamide (PubChem CID 71951551) has the molecular formula C21H15BrN4O7 and a molecular weight of 515.28 g/mol. Its IUPAC name is 3-bromo-N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name3-bromo-N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]benzamide
PubChem CID71951551
Molecular FormulaC21H15BrN4O7
Molecular Weight515.28 g/mol
Exact Mass514.01
IUPAC Name3-bromo-N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]benzamide
SMILESCOc1cc(C=NNC(=O)c2cccc(Br)c2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C21H15BrN4O7/c1-32-20-9-13(12-23-24-21(27)14-3-2-4-15(22)10-14)5-7-19(20)33-18-8-6-16(25(28)29)11-17(18)26(30)31/h2-12H,1H3,(H,24,27)
InChIKeyKWDWUCWJBYKYCK-UHFFFAOYSA-N
XLogP4.83
TPSA146.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.28
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-4-methoxybenzamide
CID 40963712
[2-methoxy-4-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 5146529
N-[(Z)-[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-3-nitrobenzamide
CID 124544835
N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-2-hydroxy-2,2-diphenylacetamide
CID 3381074
4-bromo-N-[[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]benzamide
CID 2250273
1-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-3-ethylthiourea
CID 126375833
2-(2,3-dimethylphenoxy)-N-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]acetamide
CID 5336629
N-[(4-methoxy-3-nitrophenyl)methylideneamino]-4-nitrobenzamide
CID 2245175
N-[(3,4-dimethoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 771719
N-[(E)-[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126339251
N'-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide
CID 4176565
3-[(3-bromobenzoyl)amino]-N-[(3,4-dimethoxyphenyl)methylideneamino]benzamide
CID 171135912

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]benzamide?
The IUPAC name of 3-bromo-N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]benzamide (CID 71951551) is 3-bromo-N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]benzamide.
What is the SMILES notation for 3-bromo-N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]benzamide?
The canonical SMILES for 3-bromo-N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]benzamide is COc1cc(C=NNC(=O)c2cccc(Br)c2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 3-bromo-N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]benzamide?
The InChIKey is KWDWUCWJBYKYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrN4O7/c1-32-20-9-13(12-23-24-21(27)14-3-2-4-15(22)10-14)5-7-19(20)33-18-8-6-16(25(28)29)11-17(18)26(30)31/h2-12H,1H3,(H,24,27).
What are the key properties of 3-bromo-N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]benzamide?
3-bromo-N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]benzamide has a molecular weight of 515.28 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]benzamide is sourced from PubChem (CID 71951551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).