N-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-4-nitrobenzamide

C16H14BrN3O5 — CID 6868957

IUPACN-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-4-nitrobenzamide
SMILESCOc1cc(OC)c(/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)cc1Br
InChIInChI=1S/C16H14BrN3O5/c1-24-14-8-15(25-2)13(17)7-11(14)9-18-19-16(21)10-3-5-12(6-4-10)20(22)23/h3-9H,1-2H3,(H,19,21)/b18-9+
InChIKeyKCOXIGRBPDNGFP-GIJQJNRQSA-N
MW408.21 g/mol
LogP3.14
Rot. Bonds6

About N-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-4-nitrobenzamide

N-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-4-nitrobenzamide (PubChem CID 6868957) has the molecular formula C16H14BrN3O5 and a molecular weight of 408.21 g/mol. Its IUPAC name is N-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-4-nitrobenzamide
PubChem CID6868957
Molecular FormulaC16H14BrN3O5
Molecular Weight408.21 g/mol
Exact Mass407.01
IUPAC NameN-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-4-nitrobenzamide
SMILESCOc1cc(OC)c(/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)cc1Br
InChIInChI=1S/C16H14BrN3O5/c1-24-14-8-15(25-2)13(17)7-11(14)9-18-19-16(21)10-3-5-12(6-4-10)20(22)23/h3-9H,1-2H3,(H,19,21)/b18-9+
InChIKeyKCOXIGRBPDNGFP-GIJQJNRQSA-N
XLogP3.14
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.21
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-4-nitrobenzamide?
The IUPAC name of N-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-4-nitrobenzamide (CID 6868957) is N-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-4-nitrobenzamide.
What is the SMILES notation for N-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-4-nitrobenzamide?
The canonical SMILES for N-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-4-nitrobenzamide is COc1cc(OC)c(/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)cc1Br.
What is the InChIKey of N-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-4-nitrobenzamide?
The InChIKey is KCOXIGRBPDNGFP-GIJQJNRQSA-N. The full InChI is InChI=1S/C16H14BrN3O5/c1-24-14-8-15(25-2)13(17)7-11(14)9-18-19-16(21)10-3-5-12(6-4-10)20(22)23/h3-9H,1-2H3,(H,19,21)/b18-9+.
What are the key properties of N-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-4-nitrobenzamide?
N-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-4-nitrobenzamide has a molecular weight of 408.21 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-4-nitrobenzamide is sourced from PubChem (CID 6868957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).