2-[[2-bromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzonitrile

C23H14BrN5O5 — CID 126366797

IUPAC2-[[2-bromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzonitrile
SMILESN#Cc1ccccc1COc1c(Br)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C23H14BrN5O5/c24-18-9-14(12-26-28-22(30)17-7-3-4-8-19(17)27-23(28)31)10-20(29(32)33)21(18)34-13-16-6-2-1-5-15(16)11-25/h1-10,12H,13H2,(H,27,31)
InChIKeyREPBPRKXQBVVCT-UHFFFAOYSA-N
MW520.30 g/mol
LogP3.69
Rot. Bonds6

About 2-[[2-bromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzonitrile

2-[[2-bromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzonitrile (PubChem CID 126366797) has the molecular formula C23H14BrN5O5 and a molecular weight of 520.30 g/mol. Its IUPAC name is 2-[[2-bromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[2-bromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzonitrile
PubChem CID126366797
Molecular FormulaC23H14BrN5O5
Molecular Weight520.30 g/mol
Exact Mass519.02
IUPAC Name2-[[2-bromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzonitrile
SMILESN#Cc1ccccc1COc1c(Br)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C23H14BrN5O5/c24-18-9-14(12-26-28-22(30)17-7-3-4-8-19(17)27-23(28)31)10-20(29(32)33)21(18)34-13-16-6-2-1-5-15(16)11-25/h1-10,12H,13H2,(H,27,31)
InChIKeyREPBPRKXQBVVCT-UHFFFAOYSA-N
XLogP3.69
TPSA143.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.30
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

3-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 126361898
2-[[3-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile
CID 4036497
2-[[2-bromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]methyl]benzonitrile
CID 126298388
3-[[3-chloro-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 3472035
3-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 5213660
3-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 3550200
6-bromo-3-[[3-bromo-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-tert-butylquinazolin-4-one
CID 126294350
3-[[3-bromo-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 126357420
3-[[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzoic acid
CID 3330770
2-[[2,6-dibromo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile
CID 126407589
3-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 135716703
3-[[3-bromo-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 126362378

Frequently Asked Questions

What is the IUPAC name of 2-[[2-bromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[2-bromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzonitrile (CID 126366797) is 2-[[2-bromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[2-bromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[2-bromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzonitrile is N#Cc1ccccc1COc1c(Br)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1[N+](=O)[O-].
What is the InChIKey of 2-[[2-bromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzonitrile?
The InChIKey is REPBPRKXQBVVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14BrN5O5/c24-18-9-14(12-26-28-22(30)17-7-3-4-8-19(17)27-23(28)31)10-20(29(32)33)21(18)34-13-16-6-2-1-5-15(16)11-25/h1-10,12H,13H2,(H,27,31).
What are the key properties of 2-[[2-bromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzonitrile?
2-[[2-bromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzonitrile has a molecular weight of 520.30 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-bromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzonitrile is sourced from PubChem (CID 126366797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).