2-[4-chloro-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetic acid

C17H11ClN4O7 — CID 3914786

IUPAC2-[4-chloro-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetic acid
SMILESO=C(O)COc1c(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C17H11ClN4O7/c18-10-5-9(15(29-8-14(23)24)13(6-10)22(27)28)7-19-21-16(25)11-3-1-2-4-12(11)20-17(21)26/h1-7H,8H2,(H,20,26)(H,23,24)
InChIKeyFYOPBJHPCPHXMP-UHFFFAOYSA-N
MW418.75 g/mol
LogP1.60
Rot. Bonds6

About 2-[4-chloro-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetic acid

2-[4-chloro-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetic acid (PubChem CID 3914786) has the molecular formula C17H11ClN4O7 and a molecular weight of 418.75 g/mol. Its IUPAC name is 2-[4-chloro-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetic acid
PubChem CID3914786
Molecular FormulaC17H11ClN4O7
Molecular Weight418.75 g/mol
Exact Mass418.03
IUPAC Name2-[4-chloro-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetic acid
SMILESO=C(O)COc1c(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C17H11ClN4O7/c18-10-5-9(15(29-8-14(23)24)13(6-10)22(27)28)7-19-21-16(25)11-3-1-2-4-12(11)20-17(21)26/h1-7H,8H2,(H,20,26)(H,23,24)
InChIKeyFYOPBJHPCPHXMP-UHFFFAOYSA-N
XLogP1.60
TPSA156.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.75
LogP ≤ 51.60
H-Bond Donors ≤ 52
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-[4-chloro-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-(4-chlorophenyl)acetamide
CID 126349178
ethyl 2-[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetate
CID 3358706
N-(4-chlorophenyl)-2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetamide
CID 4032250
3-[[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzoic acid
CID 3330770
3-[(5-bromo-3-nitro-2-prop-2-ynoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 5173623
2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-(4-methylphenyl)acetamide
CID 126360995
2-[2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-nitrophenoxy]acetic acid
CID 126330247
3-[[2-(2-morpholin-4-yl-2-oxoethoxy)-3-nitrophenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 3621193
(2S)-2-[2-bromo-4-chloro-6-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126360886
3-[[3-chloro-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 3472035
3-[[5-bromo-2-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 126361284
3-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 135613701

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetic acid (CID 3914786) is 2-[4-chloro-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetic acid is O=C(O)COc1c(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 2-[4-chloro-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetic acid?
The InChIKey is FYOPBJHPCPHXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN4O7/c18-10-5-9(15(29-8-14(23)24)13(6-10)22(27)28)7-19-21-16(25)11-3-1-2-4-12(11)20-17(21)26/h1-7H,8H2,(H,20,26)(H,23,24).
What are the key properties of 2-[4-chloro-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetic acid?
2-[4-chloro-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetic acid has a molecular weight of 418.75 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetic acid is sourced from PubChem (CID 3914786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).