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

C18H15BrN4O4 — CID 126309512

IUPAC6-bromo-3-[(5-hydroxy-2-nitrophenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
SMILESCC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(O)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H15BrN4O4/c1-10(2)17-21-15-5-3-12(19)8-14(15)18(25)22(17)20-9-11-7-13(24)4-6-16(11)23(26)27/h3-10,24H,1-2H3
InChIKeyILCTZSNGXQJENF-UHFFFAOYSA-N
MW431.25 g/mol
LogP3.78
Rot. Bonds4

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

6-bromo-3-[(5-hydroxy-2-nitrophenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one (PubChem CID 126309512) has the molecular formula C18H15BrN4O4 and a molecular weight of 431.25 g/mol. Its IUPAC name is 6-bromo-3-[(5-hydroxy-2-nitrophenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[(5-hydroxy-2-nitrophenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
PubChem CID126309512
Molecular FormulaC18H15BrN4O4
Molecular Weight431.25 g/mol
Exact Mass430.03
IUPAC Name6-bromo-3-[(5-hydroxy-2-nitrophenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
SMILESCC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(O)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H15BrN4O4/c1-10(2)17-21-15-5-3-12(19)8-14(15)18(25)22(17)20-9-11-7-13(24)4-6-16(11)23(26)27/h3-10,24H,1-2H3
InChIKeyILCTZSNGXQJENF-UHFFFAOYSA-N
XLogP3.78
TPSA110.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.25
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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

6-bromo-2-tert-butyl-3-[(5-hydroxy-2-nitrophenyl)methylideneamino]quinazolin-4-one
CID 126290377
6-bromo-3-[(3-chloro-4-hydroxy-5-nitrophenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 137125732
6-bromo-3-[(5-bromo-3-nitro-2-propan-2-yloxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126300541
6-bromo-3-[(5-chloro-2-methoxy-3-nitrophenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126288415
6-bromo-3-[(2-ethoxy-3-nitrophenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126302245
6-bromo-3-[[5-bromo-2-[(2,4-dibromophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126298734
2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetamide
CID 126302704
(2S)-2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]propanoic acid
CID 126302177
6-bromo-3-[[5-chloro-2-[(4-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126309510
ethyl (2S)-2-[4-bromo-2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate
CID 126285049
6-bromo-3-[(3-bromo-5-nitro-4-prop-2-enoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126306537
methyl (2S)-2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]propanoate
CID 126287726

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(5-hydroxy-2-nitrophenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[(5-hydroxy-2-nitrophenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one (CID 126309512) is 6-bromo-3-[(5-hydroxy-2-nitrophenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[(5-hydroxy-2-nitrophenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[(5-hydroxy-2-nitrophenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one is CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(O)ccc1[N+](=O)[O-].
What is the InChIKey of 6-bromo-3-[(5-hydroxy-2-nitrophenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one?
The InChIKey is ILCTZSNGXQJENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN4O4/c1-10(2)17-21-15-5-3-12(19)8-14(15)18(25)22(17)20-9-11-7-13(24)4-6-16(11)23(26)27/h3-10,24H,1-2H3.
What are the key properties of 6-bromo-3-[(5-hydroxy-2-nitrophenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one?
6-bromo-3-[(5-hydroxy-2-nitrophenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one has a molecular weight of 431.25 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[(5-hydroxy-2-nitrophenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one is sourced from PubChem (CID 126309512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).