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

C15H12BrN3O5 — CID 137118711

IUPACN-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)c1
InChIInChI=1S/C15H12BrN3O5/c1-24-12-4-2-3-9(6-12)15(21)18-17-8-10-5-11(19(22)23)7-13(16)14(10)20/h2-8,20H,1H3,(H,18,21)/b17-8+
InChIKeyDMBLUQRDWWNDEX-CAOOACKPSA-N
MW394.18 g/mol
LogP2.84
Rot. Bonds5

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

N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-methoxybenzamide (PubChem CID 137118711) has the molecular formula C15H12BrN3O5 and a molecular weight of 394.18 g/mol. Its IUPAC name is N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-methoxybenzamide
PubChem CID137118711
Molecular FormulaC15H12BrN3O5
Molecular Weight394.18 g/mol
Exact Mass393.00
IUPAC NameN-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)c1
InChIInChI=1S/C15H12BrN3O5/c1-24-12-4-2-3-9(6-12)15(21)18-17-8-10-5-11(19(22)23)7-13(16)14(10)20/h2-8,20H,1H3,(H,18,21)/b17-8+
InChIKeyDMBLUQRDWWNDEX-CAOOACKPSA-N
XLogP2.84
TPSA114.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.18
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-methoxybenzamide
CID 135716312
N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-methoxybenzamide
CID 137172581
3,5-dibromo-N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-4-hydroxybenzamide
CID 137173005
N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]-3-methoxybenzamide
CID 137076513
N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-(trifluoromethyl)benzamide
CID 137080586
4-bromo-N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 4291162
N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-(2,5-dimethylpyrrol-1-yl)benzamide
CID 137076615
4-acetamido-N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 3630343
N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 137168358
N-[(2,5-dimethoxyphenyl)methylideneamino]-3-nitrobenzamide
CID 3949968
N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-nitrobenzamide
CID 5373886
N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-nitrobenzamide
CID 136712197

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-methoxybenzamide?
The IUPAC name of N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-methoxybenzamide (CID 137118711) is N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-methoxybenzamide.
What is the SMILES notation for N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-methoxybenzamide?
The canonical SMILES for N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-methoxybenzamide is COc1cccc(C(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)c1.
What is the InChIKey of N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-methoxybenzamide?
The InChIKey is DMBLUQRDWWNDEX-CAOOACKPSA-N. The full InChI is InChI=1S/C15H12BrN3O5/c1-24-12-4-2-3-9(6-12)15(21)18-17-8-10-5-11(19(22)23)7-13(16)14(10)20/h2-8,20H,1H3,(H,18,21)/b17-8+.
What are the key properties of N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-methoxybenzamide?
N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-methoxybenzamide has a molecular weight of 394.18 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-methoxybenzamide is sourced from PubChem (CID 137118711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).