6-bromo-3-[[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one

C23H16Br2N4O4 — CID 126301139

IUPAC6-bromo-3-[[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one
SMILESCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2cccc([N+](=O)[O-])c2)c(Br)c1
InChIInChI=1S/C23H16Br2N4O4/c1-14-27-21-7-6-17(24)11-19(21)23(30)28(14)26-12-15-5-8-22(20(25)10-15)33-13-16-3-2-4-18(9-16)29(31)32/h2-12H,13H2,1H3
InChIKeyCOJRPIRLWFKGFX-UHFFFAOYSA-N
MW572.21 g/mol
LogP5.60
Rot. Bonds6

About 6-bromo-3-[[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one

6-bromo-3-[[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one (PubChem CID 126301139) has the molecular formula C23H16Br2N4O4 and a molecular weight of 572.21 g/mol. Its IUPAC name is 6-bromo-3-[[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one
PubChem CID126301139
Molecular FormulaC23H16Br2N4O4
Molecular Weight572.21 g/mol
Exact Mass569.95
IUPAC Name6-bromo-3-[[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one
SMILESCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2cccc([N+](=O)[O-])c2)c(Br)c1
InChIInChI=1S/C23H16Br2N4O4/c1-14-27-21-7-6-17(24)11-19(21)23(30)28(14)26-12-15-5-8-22(20(25)10-15)33-13-16-3-2-4-18(9-16)29(31)32/h2-12H,13H2,1H3
InChIKeyCOJRPIRLWFKGFX-UHFFFAOYSA-N
XLogP5.60
TPSA99.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.21
LogP ≤ 55.60
H-Bond Donors ≤ 50
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-3-[[3-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126298006
6-bromo-3-[[3-methoxy-5-nitro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126299078
6-bromo-2-methyl-3-[[3-nitro-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126307319
6-bromo-3-[[2,3-dibromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126292358
6-bromo-3-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126305385
6-bromo-3-[[3-bromo-4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126306062
6-bromo-2-methyl-3-[[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126297710
4-[[2-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126280085
6-bromo-3-[[5-nitro-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126305087
6-bromo-3-[[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126337021
6-bromo-3-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126283964
3-[[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]methyl]benzoic acid
CID 126306976

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one (CID 126301139) is 6-bromo-3-[[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one is Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2cccc([N+](=O)[O-])c2)c(Br)c1.
What is the InChIKey of 6-bromo-3-[[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one?
The InChIKey is COJRPIRLWFKGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Br2N4O4/c1-14-27-21-7-6-17(24)11-19(21)23(30)28(14)26-12-15-5-8-22(20(25)10-15)33-13-16-3-2-4-18(9-16)29(31)32/h2-12H,13H2,1H3.
What are the key properties of 6-bromo-3-[[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one?
6-bromo-3-[[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one has a molecular weight of 572.21 g/mol, XLogP of 5.60, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one is sourced from PubChem (CID 126301139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).