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

C25H18BrN5O4 — CID 126295266

IUPAC2-[[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]methyl]benzonitrile
SMILESCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccccc2C#N)c([N+](=O)[O-])c1
InChIInChI=1S/C25H18BrN5O4/c1-2-24-29-21-9-8-19(26)12-20(21)25(32)30(24)28-14-16-7-10-23(22(11-16)31(33)34)35-15-18-6-4-3-5-17(18)13-27/h3-12,14H,2,15H2,1H3
InChIKeyKVPSYAOCXCLTBB-UHFFFAOYSA-N
MW532.35 g/mol
LogP4.96
Rot. Bonds7

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

2-[[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]methyl]benzonitrile (PubChem CID 126295266) has the molecular formula C25H18BrN5O4 and a molecular weight of 532.35 g/mol. Its IUPAC name is 2-[[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]methyl]benzonitrile
PubChem CID126295266
Molecular FormulaC25H18BrN5O4
Molecular Weight532.35 g/mol
Exact Mass531.05
IUPAC Name2-[[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]methyl]benzonitrile
SMILESCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccccc2C#N)c([N+](=O)[O-])c1
InChIInChI=1S/C25H18BrN5O4/c1-2-24-29-21-9-8-19(26)12-20(21)25(32)30(24)28-14-16-7-10-23(22(11-16)31(33)34)35-15-18-6-4-3-5-17(18)13-27/h3-12,14H,2,15H2,1H3
InChIKeyKVPSYAOCXCLTBB-UHFFFAOYSA-N
XLogP4.96
TPSA123.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.35
LogP ≤ 54.96
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

3-[[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]methyl]benzoic acid
CID 126297451
(2R)-2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]propanoic acid
CID 126283243
6-bromo-3-[[4-[(2-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126282642
2-[[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]methyl]benzonitrile
CID 126293577
2-[[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]methyl]benzonitrile
CID 126307506
2-[[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]methyl]benzonitrile
CID 126305916
2-[[2-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzonitrile
CID 126320880
2-[[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]methyl]benzonitrile
CID 126290206
6-bromo-3-[(4-chloro-3-nitrophenyl)methylideneamino]-2-ethylquinazolin-4-one
CID 126282342
2-[[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzonitrile
CID 126298533
6-bromo-2-ethyl-3-[[4-(2-morpholin-4-yl-2-oxoethoxy)-3-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126301074
6-bromo-3-[[4-[(2-chlorophenyl)methoxy]-3-iodophenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126294160

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]methyl]benzonitrile (CID 126295266) is 2-[[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]methyl]benzonitrile is CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccccc2C#N)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]methyl]benzonitrile?
The InChIKey is KVPSYAOCXCLTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BrN5O4/c1-2-24-29-21-9-8-19(26)12-20(21)25(32)30(24)28-14-16-7-10-23(22(11-16)31(33)34)35-15-18-6-4-3-5-17(18)13-27/h3-12,14H,2,15H2,1H3.
What are the key properties of 2-[[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]methyl]benzonitrile?
2-[[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]methyl]benzonitrile has a molecular weight of 532.35 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]methyl]benzonitrile is sourced from PubChem (CID 126295266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).