3-bromo-N-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-4-methylbenzamide

C15H11BrCl2N2O2 — CID 5196693

IUPAC3-bromo-N-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-4-methylbenzamide
SMILESCc1ccc(C(=O)NN=Cc2cc(Cl)cc(Cl)c2O)cc1Br
InChIInChI=1S/C15H11BrCl2N2O2/c1-8-2-3-9(5-12(8)16)15(22)20-19-7-10-4-11(17)6-13(18)14(10)21/h2-7,21H,1H3,(H,20,22)
InChIKeyCHDZYMWWUOCQHF-UHFFFAOYSA-N
MW402.08 g/mol
LogP4.53
Rot. Bonds3

About 3-bromo-N-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-4-methylbenzamide

3-bromo-N-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-4-methylbenzamide (PubChem CID 5196693) has the molecular formula C15H11BrCl2N2O2 and a molecular weight of 402.08 g/mol. Its IUPAC name is 3-bromo-N-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-4-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-4-methylbenzamide
PubChem CID5196693
Molecular FormulaC15H11BrCl2N2O2
Molecular Weight402.08 g/mol
Exact Mass399.94
IUPAC Name3-bromo-N-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-4-methylbenzamide
SMILESCc1ccc(C(=O)NN=Cc2cc(Cl)cc(Cl)c2O)cc1Br
InChIInChI=1S/C15H11BrCl2N2O2/c1-8-2-3-9(5-12(8)16)15(22)20-19-7-10-4-11(17)6-13(18)14(10)21/h2-7,21H,1H3,(H,20,22)
InChIKeyCHDZYMWWUOCQHF-UHFFFAOYSA-N
XLogP4.53
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.08
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-[(2-chlorophenyl)methylideneamino]-4-methylbenzamide
CID 5196692
3,5-dibromo-N-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]benzamide
CID 137361735
N-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1-methylpyridin-1-ium-4-carboxamide
CID 136680564
4-tert-butyl-N-[4-[[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide
CID 3365256
N-[3-[[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-3-methylbenzamide
CID 136774361
copper;N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]pyridine-4-carboxamide;diacetate
CID 135510087
3,4-dibromo-N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]benzamide
CID 137361726
N-[(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-methylbenzamide
CID 137069281
3-bromo-N-[(4-fluorophenyl)methylideneamino]-4-methylbenzamide
CID 922091
N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-nitrobenzamide
CID 135623996
N-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-phenoxybenzamide
CID 137167158
N-[(Z)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-4-iodo-3-methoxybenzamide
CID 137062731

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-4-methylbenzamide?
The IUPAC name of 3-bromo-N-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-4-methylbenzamide (CID 5196693) is 3-bromo-N-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-4-methylbenzamide.
What is the SMILES notation for 3-bromo-N-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-4-methylbenzamide?
The canonical SMILES for 3-bromo-N-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-4-methylbenzamide is Cc1ccc(C(=O)NN=Cc2cc(Cl)cc(Cl)c2O)cc1Br.
What is the InChIKey of 3-bromo-N-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-4-methylbenzamide?
The InChIKey is CHDZYMWWUOCQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrCl2N2O2/c1-8-2-3-9(5-12(8)16)15(22)20-19-7-10-4-11(17)6-13(18)14(10)21/h2-7,21H,1H3,(H,20,22).
What are the key properties of 3-bromo-N-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-4-methylbenzamide?
3-bromo-N-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-4-methylbenzamide has a molecular weight of 402.08 g/mol, XLogP of 4.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-4-methylbenzamide is sourced from PubChem (CID 5196693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).