6-bromo-3-[(3-chloro-4-hydroxy-5-nitrophenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one

C18H14BrClN4O4 — CID 137125732

IUPAC6-bromo-3-[(3-chloro-4-hydroxy-5-nitrophenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
SMILESCC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C18H14BrClN4O4/c1-9(2)17-22-14-4-3-11(19)7-12(14)18(26)23(17)21-8-10-5-13(20)16(25)15(6-10)24(27)28/h3-9,25H,1-2H3
InChIKeyIFDGRBYWGFJWJO-UHFFFAOYSA-N
MW465.69 g/mol
LogP4.43
Rot. Bonds4

About 6-bromo-3-[(3-chloro-4-hydroxy-5-nitrophenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one

6-bromo-3-[(3-chloro-4-hydroxy-5-nitrophenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one (PubChem CID 137125732) has the molecular formula C18H14BrClN4O4 and a molecular weight of 465.69 g/mol. Its IUPAC name is 6-bromo-3-[(3-chloro-4-hydroxy-5-nitrophenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[(3-chloro-4-hydroxy-5-nitrophenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
PubChem CID137125732
Molecular FormulaC18H14BrClN4O4
Molecular Weight465.69 g/mol
Exact Mass463.99
IUPAC Name6-bromo-3-[(3-chloro-4-hydroxy-5-nitrophenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
SMILESCC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C18H14BrClN4O4/c1-9(2)17-22-14-4-3-11(19)7-12(14)18(26)23(17)21-8-10-5-13(20)16(25)15(6-10)24(27)28/h3-9,25H,1-2H3
InChIKeyIFDGRBYWGFJWJO-UHFFFAOYSA-N
XLogP4.43
TPSA110.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.69
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(2S)-2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]propanoic acid
CID 126302177
2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]acetic acid
CID 126312440
6-bromo-2-butyl-3-[(3-chloro-4-hydroxy-5-nitrophenyl)methylideneamino]quinazolin-4-one
CID 137143609
6-bromo-3-[(5-hydroxy-2-nitrophenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126309512
6-bromo-3-[(5-chloro-2-methoxy-3-nitrophenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126288415
6-bromo-2-[(2S)-butan-2-yl]-3-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126328139
6-bromo-2-[(2R)-butan-2-yl]-3-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]quinazolin-4-one
CID 137068267
6-bromo-3-[[4-[(2,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126287710
6-bromo-3-[(3-bromo-5-nitro-4-prop-2-enoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126306537
6-bromo-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 137125819
6-bromo-3-[(3-nitro-4-prop-2-ynoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126288972
ethyl 2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetate
CID 126312292

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(3-chloro-4-hydroxy-5-nitrophenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[(3-chloro-4-hydroxy-5-nitrophenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one (CID 137125732) is 6-bromo-3-[(3-chloro-4-hydroxy-5-nitrophenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[(3-chloro-4-hydroxy-5-nitrophenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[(3-chloro-4-hydroxy-5-nitrophenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one is CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 6-bromo-3-[(3-chloro-4-hydroxy-5-nitrophenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one?
The InChIKey is IFDGRBYWGFJWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrClN4O4/c1-9(2)17-22-14-4-3-11(19)7-12(14)18(26)23(17)21-8-10-5-13(20)16(25)15(6-10)24(27)28/h3-9,25H,1-2H3.
What are the key properties of 6-bromo-3-[(3-chloro-4-hydroxy-5-nitrophenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one?
6-bromo-3-[(3-chloro-4-hydroxy-5-nitrophenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one has a molecular weight of 465.69 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[(3-chloro-4-hydroxy-5-nitrophenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one is sourced from PubChem (CID 137125732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).