N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-chloro-4-nitrobenzamide

C15H11BrClN3O5 — CID 135468612

IUPACN-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-chloro-4-nitrobenzamide
SMILESCOc1cc(/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc(Br)c1O
InChIInChI=1S/C15H11BrClN3O5/c1-25-13-5-8(4-11(16)14(13)21)7-18-19-15(22)10-3-2-9(20(23)24)6-12(10)17/h2-7,21H,1H3,(H,19,22)/b18-7+
InChIKeyAONRWMWHIJYAKK-CNHKJKLMSA-N
MW428.63 g/mol
LogP3.49
Rot. Bonds5

About N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-chloro-4-nitrobenzamide

N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-chloro-4-nitrobenzamide (PubChem CID 135468612) has the molecular formula C15H11BrClN3O5 and a molecular weight of 428.63 g/mol. Its IUPAC name is N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-chloro-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-chloro-4-nitrobenzamide
PubChem CID135468612
Molecular FormulaC15H11BrClN3O5
Molecular Weight428.63 g/mol
Exact Mass426.96
IUPAC NameN-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-chloro-4-nitrobenzamide
SMILESCOc1cc(/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc(Br)c1O
InChIInChI=1S/C15H11BrClN3O5/c1-25-13-5-8(4-11(16)14(13)21)7-18-19-15(22)10-3-2-9(20(23)24)6-12(10)17/h2-7,21H,1H3,(H,19,22)/b18-7+
InChIKeyAONRWMWHIJYAKK-CNHKJKLMSA-N
XLogP3.49
TPSA114.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.63
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-hydroxy-5-nitrobenzamide
CID 136844887
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-chloro-4-methylbenzamide
CID 135579559
N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 3886313
N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-hydroxybenzamide
CID 2643124
2-chloro-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-nitrobenzamide
CID 135900983
N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(3-nitrophenoxy)acetamide
CID 5009007
2,4-dichloro-N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
CID 137131275
N-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 5137325
N-[4-[[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamoyl]phenyl]-2-chlorobenzamide
CID 135929951
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-methoxybenzamide
CID 136919937
N-[(E)-3-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 137231629
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
CID 135683422

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-chloro-4-nitrobenzamide?
The IUPAC name of N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-chloro-4-nitrobenzamide (CID 135468612) is N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-chloro-4-nitrobenzamide.
What is the SMILES notation for N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-chloro-4-nitrobenzamide?
The canonical SMILES for N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-chloro-4-nitrobenzamide is COc1cc(/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc(Br)c1O.
What is the InChIKey of N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-chloro-4-nitrobenzamide?
The InChIKey is AONRWMWHIJYAKK-CNHKJKLMSA-N. The full InChI is InChI=1S/C15H11BrClN3O5/c1-25-13-5-8(4-11(16)14(13)21)7-18-19-15(22)10-3-2-9(20(23)24)6-12(10)17/h2-7,21H,1H3,(H,19,22)/b18-7+.
What are the key properties of N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-chloro-4-nitrobenzamide?
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-chloro-4-nitrobenzamide has a molecular weight of 428.63 g/mol, XLogP of 3.49, 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-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-chloro-4-nitrobenzamide is sourced from PubChem (CID 135468612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).