2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]acetic acid

C20H16BrClN4O6 — CID 126312440

IUPAC2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]acetic acid
SMILESCC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C20H16BrClN4O6/c1-10(2)19-24-15-4-3-12(21)7-13(15)20(29)25(19)23-8-11-5-14(22)18(32-9-17(27)28)16(6-11)26(30)31/h3-8,10H,9H2,1-2H3,(H,27,28)
InChIKeyPTRPAYJYEFSKJF-UHFFFAOYSA-N
MW523.73 g/mol
LogP4.19
Rot. Bonds7

About 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]acetic acid

2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]acetic acid (PubChem CID 126312440) has the molecular formula C20H16BrClN4O6 and a molecular weight of 523.73 g/mol. Its IUPAC name is 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]acetic acid
PubChem CID126312440
Molecular FormulaC20H16BrClN4O6
Molecular Weight523.73 g/mol
Exact Mass521.99
IUPAC Name2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]acetic acid
SMILESCC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C20H16BrClN4O6/c1-10(2)19-24-15-4-3-12(21)7-13(15)20(29)25(19)23-8-11-5-14(22)18(32-9-17(27)28)16(6-11)26(30)31/h3-8,10H,9H2,1-2H3,(H,27,28)
InChIKeyPTRPAYJYEFSKJF-UHFFFAOYSA-N
XLogP4.19
TPSA136.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.73
LogP ≤ 54.19
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

(2S)-2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]propanoic acid
CID 126302177
6-bromo-3-[(3-chloro-4-hydroxy-5-nitrophenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 137125732
ethyl 2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetate
CID 126312292
methyl 2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]acetate
CID 126287681
2-[2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-nitrophenoxy]acetic acid
CID 126330247
propan-2-yl 2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]acetate
CID 126314380
6-bromo-3-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-nitrophenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126318389
2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]-N-phenylacetamide
CID 126290466
2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]-N-(4-chlorophenyl)acetamide
CID 126291399
6-bromo-2-[(2S)-butan-2-yl]-3-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126328139
methyl 2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-chlorophenoxy]acetate
CID 126292528
6-bromo-3-[(3-bromo-5-nitro-4-prop-2-enoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126306537

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]acetic acid?
The IUPAC name of 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]acetic acid (CID 126312440) is 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]acetic acid?
The canonical SMILES for 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]acetic acid is CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]acetic acid?
The InChIKey is PTRPAYJYEFSKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrClN4O6/c1-10(2)19-24-15-4-3-12(21)7-13(15)20(29)25(19)23-8-11-5-14(22)18(32-9-17(27)28)16(6-11)26(30)31/h3-8,10H,9H2,1-2H3,(H,27,28).
What are the key properties of 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]acetic acid?
2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]acetic acid has a molecular weight of 523.73 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]acetic acid is sourced from PubChem (CID 126312440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).