2-[[4-bromo-2-nitro-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile

C29H18BrN5O4 — CID 126411240

IUPAC2-[[4-bromo-2-nitro-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile
SMILESN#Cc1ccccc1COc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C29H18BrN5O4/c30-23-14-22(27(26(15-23)35(37)38)39-18-21-11-5-4-10-20(21)16-31)17-32-34-28(19-8-2-1-3-9-19)33-25-13-7-6-12-24(25)29(34)36/h1-15,17H,18H2
InChIKeyRGCLXYFAMOJJSP-UHFFFAOYSA-N
MW580.40 g/mol
LogP6.07
Rot. Bonds7

About 2-[[4-bromo-2-nitro-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile

2-[[4-bromo-2-nitro-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile (PubChem CID 126411240) has the molecular formula C29H18BrN5O4 and a molecular weight of 580.40 g/mol. Its IUPAC name is 2-[[4-bromo-2-nitro-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[4-bromo-2-nitro-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile
PubChem CID126411240
Molecular FormulaC29H18BrN5O4
Molecular Weight580.40 g/mol
Exact Mass579.05
IUPAC Name2-[[4-bromo-2-nitro-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile
SMILESN#Cc1ccccc1COc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C29H18BrN5O4/c30-23-14-22(27(26(15-23)35(37)38)39-18-21-11-5-4-10-20(21)16-31)17-32-34-28(19-8-2-1-3-9-19)33-25-13-7-6-12-24(25)29(34)36/h1-15,17H,18H2
InChIKeyRGCLXYFAMOJJSP-UHFFFAOYSA-N
XLogP6.07
TPSA123.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.40
LogP ≤ 56.07
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-[(5-bromo-3-nitro-2-phenylmethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 126411885
2-[[2,6-dibromo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile
CID 126407589
2-[[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]methyl]benzonitrile
CID 126316480
2-[[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-nitrophenoxy]methyl]benzonitrile
CID 126295730
3-[[5-chloro-2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126409969
3-[[2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126406178
2-(5-bromo-1-benzofuran-2-yl)-3-[[5-bromo-2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126310177
3-[[5-bromo-2-[(4-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126287918
2-[[2-bromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]methyl]benzonitrile
CID 126298388
2-(1-benzofuran-2-yl)-3-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126296293
3-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126293459
2-(5-bromo-1-benzofuran-2-yl)-3-[[5-bromo-2-[(4-bromophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126312698

Frequently Asked Questions

What is the IUPAC name of 2-[[4-bromo-2-nitro-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[4-bromo-2-nitro-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile (CID 126411240) is 2-[[4-bromo-2-nitro-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[4-bromo-2-nitro-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[4-bromo-2-nitro-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile is N#Cc1ccccc1COc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 2-[[4-bromo-2-nitro-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile?
The InChIKey is RGCLXYFAMOJJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18BrN5O4/c30-23-14-22(27(26(15-23)35(37)38)39-18-21-11-5-4-10-20(21)16-31)17-32-34-28(19-8-2-1-3-9-19)33-25-13-7-6-12-24(25)29(34)36/h1-15,17H,18H2.
What are the key properties of 2-[[4-bromo-2-nitro-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile?
2-[[4-bromo-2-nitro-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile has a molecular weight of 580.40 g/mol, XLogP of 6.07, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-bromo-2-nitro-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 126411240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).