N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-3,5-dimethoxybenzamide

C16H14BrN3O6 — CID 135614429

IUPACN-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)N/N=C/c2cc(Br)cc([N+](=O)[O-])c2O)c1
InChIInChI=1S/C16H14BrN3O6/c1-25-12-4-9(5-13(7-12)26-2)16(22)19-18-8-10-3-11(17)6-14(15(10)21)20(23)24/h3-8,21H,1-2H3,(H,19,22)/b18-8+
InChIKeySYJWWJLBOZEITF-QGMBQPNBSA-N
MW424.21 g/mol
LogP2.84
Rot. Bonds6

About N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-3,5-dimethoxybenzamide

N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-3,5-dimethoxybenzamide (PubChem CID 135614429) has the molecular formula C16H14BrN3O6 and a molecular weight of 424.21 g/mol. Its IUPAC name is N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-3,5-dimethoxybenzamide
PubChem CID135614429
Molecular FormulaC16H14BrN3O6
Molecular Weight424.21 g/mol
Exact Mass423.01
IUPAC NameN-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)N/N=C/c2cc(Br)cc([N+](=O)[O-])c2O)c1
InChIInChI=1S/C16H14BrN3O6/c1-25-12-4-9(5-13(7-12)26-2)16(22)19-18-8-10-3-11(17)6-14(15(10)21)20(23)24/h3-8,21H,1-2H3,(H,19,22)/b18-8+
InChIKeySYJWWJLBOZEITF-QGMBQPNBSA-N
XLogP2.84
TPSA123.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.21
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 135604353
N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-methoxybenzamide
CID 135628735
N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-tert-butylbenzamide
CID 135768355
N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-chlorobenzamide
CID 135643467
N-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]pyridine-3-carboxamide
CID 3503714
N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]-3-methoxybenzamide
CID 137076513
N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-methoxybenzamide
CID 137172581
2-bromo-N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 135579521
5-bromo-N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-hydroxybenzamide
CID 136863460
N-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide
CID 4163851
N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-methoxybenzamide
CID 137118711
N-[(E)-(2-hydroxy-5-methoxy-3-nitrophenyl)methylideneamino]-2,4-dimethoxybenzamide
CID 135717010

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-3,5-dimethoxybenzamide?
The IUPAC name of N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-3,5-dimethoxybenzamide (CID 135614429) is N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)N/N=C/c2cc(Br)cc([N+](=O)[O-])c2O)c1.
What is the InChIKey of N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-3,5-dimethoxybenzamide?
The InChIKey is SYJWWJLBOZEITF-QGMBQPNBSA-N. The full InChI is InChI=1S/C16H14BrN3O6/c1-25-12-4-9(5-13(7-12)26-2)16(22)19-18-8-10-3-11(17)6-14(15(10)21)20(23)24/h3-8,21H,1-2H3,(H,19,22)/b18-8+.
What are the key properties of N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-3,5-dimethoxybenzamide?
N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-3,5-dimethoxybenzamide has a molecular weight of 424.21 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-3,5-dimethoxybenzamide is sourced from PubChem (CID 135614429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).