3-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione

C15H9BrClN3O3 — CID 135613701

IUPAC3-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c2ccccc2c(=O)n1/N=C/c1cc(Cl)cc(Br)c1O
InChIInChI=1S/C15H9BrClN3O3/c16-11-6-9(17)5-8(13(11)21)7-18-20-14(22)10-3-1-2-4-12(10)19-15(20)23/h1-7,21H,(H,19,23)/b18-7+
InChIKeyKQRWOLZRVQNJNG-CNHKJKLMSA-N
MW394.61 g/mol
LogP2.69
Rot. Bonds2

About 3-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione

3-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione (PubChem CID 135613701) has the molecular formula C15H9BrClN3O3 and a molecular weight of 394.61 g/mol. Its IUPAC name is 3-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione
PubChem CID135613701
Molecular FormulaC15H9BrClN3O3
Molecular Weight394.61 g/mol
Exact Mass392.95
IUPAC Name3-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c2ccccc2c(=O)n1/N=C/c1cc(Cl)cc(Br)c1O
InChIInChI=1S/C15H9BrClN3O3/c16-11-6-9(17)5-8(13(11)21)7-18-20-14(22)10-3-1-2-4-12(10)19-15(20)23/h1-7,21H,(H,19,23)/b18-7+
InChIKeyKQRWOLZRVQNJNG-CNHKJKLMSA-N
XLogP2.69
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.61
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[2-bromo-4-chloro-6-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126360886
3-[(E)-(5-bromo-2-hydroxy-3-methylphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 135652455
3-[(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 137058322
3-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-chlorophenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 126355917
3-[[5-chloro-2-(2,2-dimethylpropoxy)phenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 3886355
3-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 126367803
3-[[2-[(2R)-butan-2-yl]oxy-5-chloro-3-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 126348308
methyl 2-[2-bromo-6-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]acetate
CID 4567657
3-[(5-bromo-2-methoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 5217285
2-[4-chloro-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetic acid
CID 3914786
[2,6-dibromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenyl] acetate
CID 3932143
2-[2-bromo-6-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 5109797

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione?
The IUPAC name of 3-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione (CID 135613701) is 3-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione is O=c1[nH]c2ccccc2c(=O)n1/N=C/c1cc(Cl)cc(Br)c1O.
What is the InChIKey of 3-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione?
The InChIKey is KQRWOLZRVQNJNG-CNHKJKLMSA-N. The full InChI is InChI=1S/C15H9BrClN3O3/c16-11-6-9(17)5-8(13(11)21)7-18-20-14(22)10-3-1-2-4-12(10)19-15(20)23/h1-7,21H,(H,19,23)/b18-7+.
What are the key properties of 3-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione?
3-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione has a molecular weight of 394.61 g/mol, XLogP of 2.69, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 135613701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).