ethyl 2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-4-nitrophenoxy]acetate

C19H16N4O7 — CID 3993496

IUPACethyl 2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-4-nitrophenoxy]acetate
SMILESCCOC(=O)COc1ccc([N+](=O)[O-])cc1C=Nn1c(=O)[nH]c2ccccc2c1=O
InChIInChI=1S/C19H16N4O7/c1-2-29-17(24)11-30-16-8-7-13(23(27)28)9-12(16)10-20-22-18(25)14-5-3-4-6-15(14)21-19(22)26/h3-10H,2,11H2,1H3,(H,21,26)
InChIKeyJCEPKKLKIQJTAS-UHFFFAOYSA-N
MW412.36 g/mol
LogP1.42
Rot. Bonds7

About ethyl 2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-4-nitrophenoxy]acetate

ethyl 2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-4-nitrophenoxy]acetate (PubChem CID 3993496) has the molecular formula C19H16N4O7 and a molecular weight of 412.36 g/mol. Its IUPAC name is ethyl 2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-4-nitrophenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-4-nitrophenoxy]acetate
PubChem CID3993496
Molecular FormulaC19H16N4O7
Molecular Weight412.36 g/mol
Exact Mass412.10
IUPAC Nameethyl 2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-4-nitrophenoxy]acetate
SMILESCCOC(=O)COc1ccc([N+](=O)[O-])cc1C=Nn1c(=O)[nH]c2ccccc2c1=O
InChIInChI=1S/C19H16N4O7/c1-2-29-17(24)11-30-16-8-7-13(23(27)28)9-12(16)10-20-22-18(25)14-5-3-4-6-15(14)21-19(22)26/h3-10H,2,11H2,1H3,(H,21,26)
InChIKeyJCEPKKLKIQJTAS-UHFFFAOYSA-N
XLogP1.42
TPSA145.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.36
LogP ≤ 51.42
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

propan-2-yl 2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-4-nitrophenoxy]acetate
CID 4264638
ethyl 2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]acetate
CID 3475424
2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-4-nitrophenoxy]-N-phenylacetamide
CID 4032892
3-[[2-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 4280713
3-[[5-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 4568883
ethyl 2-[5-(dimethylamino)-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]acetate
CID 3556532
ethyl 2-[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetate
CID 3358706
3-[(5-bromo-2-ethoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 3950270
3-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 135716703
ethyl 2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate
CID 3434324
3-[(4,5-diethoxy-2-methylphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 3897658
3-[[5-chloro-2-(2,2-dimethylpropoxy)phenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 3886355

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-4-nitrophenoxy]acetate?
The IUPAC name of ethyl 2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-4-nitrophenoxy]acetate (CID 3993496) is ethyl 2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-4-nitrophenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-4-nitrophenoxy]acetate?
The canonical SMILES for ethyl 2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-4-nitrophenoxy]acetate is CCOC(=O)COc1ccc([N+](=O)[O-])cc1C=Nn1c(=O)[nH]c2ccccc2c1=O.
What is the InChIKey of ethyl 2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-4-nitrophenoxy]acetate?
The InChIKey is JCEPKKLKIQJTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O7/c1-2-29-17(24)11-30-16-8-7-13(23(27)28)9-12(16)10-20-22-18(25)14-5-3-4-6-15(14)21-19(22)26/h3-10H,2,11H2,1H3,(H,21,26).
What are the key properties of ethyl 2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-4-nitrophenoxy]acetate?
ethyl 2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-4-nitrophenoxy]acetate has a molecular weight of 412.36 g/mol, XLogP of 1.42, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-4-nitrophenoxy]acetate is sourced from PubChem (CID 3993496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).