2-[[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]methyl]benzonitrile

C24H16BrN5O4 — CID 126305916

IUPAC2-[[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]methyl]benzonitrile
SMILESCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCc1ccccc1C#N
InChIInChI=1S/C24H16BrN5O4/c1-15-28-22-8-6-19(25)11-21(22)24(31)29(15)27-13-18-10-20(30(32)33)7-9-23(18)34-14-17-5-3-2-4-16(17)12-26/h2-11,13H,14H2,1H3
InChIKeyVERIFXAKRHUBJU-UHFFFAOYSA-N
MW518.33 g/mol
LogP4.71
Rot. Bonds6

About 2-[[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]methyl]benzonitrile

2-[[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]methyl]benzonitrile (PubChem CID 126305916) has the molecular formula C24H16BrN5O4 and a molecular weight of 518.33 g/mol. Its IUPAC name is 2-[[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]methyl]benzonitrile
PubChem CID126305916
Molecular FormulaC24H16BrN5O4
Molecular Weight518.33 g/mol
Exact Mass517.04
IUPAC Name2-[[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]methyl]benzonitrile
SMILESCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCc1ccccc1C#N
InChIInChI=1S/C24H16BrN5O4/c1-15-28-22-8-6-19(25)11-21(22)24(31)29(15)27-13-18-10-20(30(32)33)7-9-23(18)34-14-17-5-3-2-4-16(17)12-26/h2-11,13H,14H2,1H3
InChIKeyVERIFXAKRHUBJU-UHFFFAOYSA-N
XLogP4.71
TPSA123.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.33
LogP ≤ 54.71
H-Bond Donors ≤ 50
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

2-[[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]methyl]benzonitrile
CID 126307506
2-[[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]methyl]benzonitrile
CID 126293577
2-[[3-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzonitrile
CID 126305228
2-[[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]methyl]benzonitrile
CID 126295266
2-[[2-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-chlorophenoxy]methyl]benzonitrile
CID 126286667
6-bromo-3-[[5-bromo-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126304933
6-bromo-3-[[2-[(2,4-dibromophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126300270
6-bromo-3-[[4-[(2-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126282642
2-[[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzonitrile
CID 126298533
6-bromo-3-[[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126301139
6-bromo-3-[[5-nitro-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126305087
6-bromo-2-methyl-3-[[2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126302255

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]methyl]benzonitrile (CID 126305916) is 2-[[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]methyl]benzonitrile is Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCc1ccccc1C#N.
What is the InChIKey of 2-[[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]methyl]benzonitrile?
The InChIKey is VERIFXAKRHUBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16BrN5O4/c1-15-28-22-8-6-19(25)11-21(22)24(31)29(15)27-13-18-10-20(30(32)33)7-9-23(18)34-14-17-5-3-2-4-16(17)12-26/h2-11,13H,14H2,1H3.
What are the key properties of 2-[[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]methyl]benzonitrile?
2-[[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]methyl]benzonitrile has a molecular weight of 518.33 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]methyl]benzonitrile is sourced from PubChem (CID 126305916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).