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

C15H9Cl2N3O3 — CID 135608174

IUPAC3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c2ccccc2c(=O)n1/N=C/c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C15H9Cl2N3O3/c16-9-5-8(13(21)11(17)6-9)7-18-20-14(22)10-3-1-2-4-12(10)19-15(20)23/h1-7,21H,(H,19,23)/b18-7+
InChIKeyUMFCQZKKHBDTFO-CNHKJKLMSA-N
MW350.16 g/mol
LogP2.58
Rot. Bonds2

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

3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione (PubChem CID 135608174) has the molecular formula C15H9Cl2N3O3 and a molecular weight of 350.16 g/mol. Its IUPAC name is 3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione
PubChem CID135608174
Molecular FormulaC15H9Cl2N3O3
Molecular Weight350.16 g/mol
Exact Mass349.00
IUPAC Name3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c2ccccc2c(=O)n1/N=C/c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C15H9Cl2N3O3/c16-9-5-8(13(21)11(17)6-9)7-18-20-14(22)10-3-1-2-4-12(10)19-15(20)23/h1-7,21H,(H,19,23)/b18-7+
InChIKeyUMFCQZKKHBDTFO-CNHKJKLMSA-N
XLogP2.58
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.16
LogP ≤ 52.58
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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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione?
The IUPAC name of 3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione (CID 135608174) is 3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione is O=c1[nH]c2ccccc2c(=O)n1/N=C/c1cc(Cl)cc(Cl)c1O.
What is the InChIKey of 3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione?
The InChIKey is UMFCQZKKHBDTFO-CNHKJKLMSA-N. The full InChI is InChI=1S/C15H9Cl2N3O3/c16-9-5-8(13(21)11(17)6-9)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)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione?
3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione has a molecular weight of 350.16 g/mol, XLogP of 2.58, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 135608174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).