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

C23H16BrN5O5 — CID 126409900

IUPAC2-[2-bromo-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetamide
SMILESNC(=O)COc1c(Br)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C23H16BrN5O5/c24-17-10-14(11-19(29(32)33)21(17)34-13-20(25)30)12-26-28-22(15-6-2-1-3-7-15)27-18-9-5-4-8-16(18)23(28)31/h1-12H,13H2,(H2,25,30)
InChIKeyNXNGOIVZBSVSCU-UHFFFAOYSA-N
MW522.32 g/mol
LogP3.48
Rot. Bonds7

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

2-[2-bromo-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetamide (PubChem CID 126409900) has the molecular formula C23H16BrN5O5 and a molecular weight of 522.32 g/mol. Its IUPAC name is 2-[2-bromo-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[2-bromo-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetamide
PubChem CID126409900
Molecular FormulaC23H16BrN5O5
Molecular Weight522.32 g/mol
Exact Mass521.03
IUPAC Name2-[2-bromo-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetamide
SMILESNC(=O)COc1c(Br)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C23H16BrN5O5/c24-17-10-14(11-19(29(32)33)21(17)34-13-20(25)30)12-26-28-22(15-6-2-1-3-7-15)27-18-9-5-4-8-16(18)23(28)31/h1-12H,13H2,(H2,25,30)
InChIKeyNXNGOIVZBSVSCU-UHFFFAOYSA-N
XLogP3.48
TPSA142.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.32
LogP ≤ 53.48
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

2-[2-methoxy-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetamide
CID 126409034
3-[(3-bromo-4-ethoxy-5-nitrophenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 126411801
2-[2-ethoxy-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetamide
CID 126405734
ethyl (2R)-2-[2-bromo-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate
CID 126412990
2-[2-bromo-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetamide
CID 126296002
2-[2-bromo-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetamide
CID 126306361
2-[2-ethoxy-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetic acid
CID 126412389
2-[2-chloro-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-phenylacetamide
CID 126407290
3-[[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126410222
4-[[2-bromo-6-nitro-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid
CID 126301571
3-[[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126407536
2-[2-ethoxy-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-phenylacetamide
CID 126408823

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetamide?
The IUPAC name of 2-[2-bromo-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetamide (CID 126409900) is 2-[2-bromo-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetamide.
What is the SMILES notation for 2-[2-bromo-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetamide?
The canonical SMILES for 2-[2-bromo-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetamide is NC(=O)COc1c(Br)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-].
What is the InChIKey of 2-[2-bromo-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetamide?
The InChIKey is NXNGOIVZBSVSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrN5O5/c24-17-10-14(11-19(29(32)33)21(17)34-13-20(25)30)12-26-28-22(15-6-2-1-3-7-15)27-18-9-5-4-8-16(18)23(28)31/h1-12H,13H2,(H2,25,30).
What are the key properties of 2-[2-bromo-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetamide?
2-[2-bromo-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetamide has a molecular weight of 522.32 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetamide is sourced from PubChem (CID 126409900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).