2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]acetic acid

C19H15BrN4O7 — CID 126291315

IUPAC2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]acetic acid
SMILESCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC(=O)O
InChIInChI=1S/C19H15BrN4O7/c1-10-22-14-4-3-12(20)7-13(14)19(27)23(10)21-8-11-5-15(24(28)29)18(16(6-11)30-2)31-9-17(25)26/h3-8H,9H2,1-2H3,(H,25,26)
InChIKeySWXQCDAUDLFKCQ-UHFFFAOYSA-N
MW491.25 g/mol
LogP2.73
Rot. Bonds7

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

2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]acetic acid (PubChem CID 126291315) has the molecular formula C19H15BrN4O7 and a molecular weight of 491.25 g/mol. Its IUPAC name is 2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]acetic acid
PubChem CID126291315
Molecular FormulaC19H15BrN4O7
Molecular Weight491.25 g/mol
Exact Mass490.01
IUPAC Name2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]acetic acid
SMILESCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC(=O)O
InChIInChI=1S/C19H15BrN4O7/c1-10-22-14-4-3-12(20)7-13(14)19(27)23(10)21-8-11-5-15(24(28)29)18(16(6-11)30-2)31-9-17(25)26/h3-8H,9H2,1-2H3,(H,25,26)
InChIKeySWXQCDAUDLFKCQ-UHFFFAOYSA-N
XLogP2.73
TPSA146.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.25
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

6-bromo-3-[(3,4-diethoxy-5-nitrophenyl)methylideneamino]-2-methylquinazolin-4-one
CID 126291909
6-bromo-3-[[3-methoxy-5-nitro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126299078
6-bromo-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126292894
methyl 2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]acetate
CID 126287681
propan-2-yl 2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]acetate
CID 126301474
ethyl 2-[2-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetate
CID 126310345
2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxy-6-nitrophenoxy]acetamide
CID 126342907
6-bromo-2-ethyl-3-[(3-methoxy-5-nitro-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
CID 126292215
6-bromo-2-tert-butyl-3-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126292987
2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]acetic acid
CID 126312440
6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3-ethoxy-5-nitrophenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126287376
6-bromo-2-tert-butyl-3-[(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126308514

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]acetic acid?
The IUPAC name of 2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]acetic acid (CID 126291315) is 2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]acetic acid?
The canonical SMILES for 2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]acetic acid is COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC(=O)O.
What is the InChIKey of 2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]acetic acid?
The InChIKey is SWXQCDAUDLFKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN4O7/c1-10-22-14-4-3-12(20)7-13(14)19(27)23(10)21-8-11-5-15(24(28)29)18(16(6-11)30-2)31-9-17(25)26/h3-8H,9H2,1-2H3,(H,25,26).
What are the key properties of 2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]acetic acid?
2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]acetic acid has a molecular weight of 491.25 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]acetic acid is sourced from PubChem (CID 126291315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).