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

C19H15ClN4O7 — CID 3358706

IUPACethyl 2-[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetate
SMILESCCOC(=O)COc1c(Cl)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C19H15ClN4O7/c1-2-30-16(25)10-31-17-13(20)7-11(8-15(17)24(28)29)9-21-23-18(26)12-5-3-4-6-14(12)22-19(23)27/h3-9H,2,10H2,1H3,(H,22,27)
InChIKeyNTVFBFBKRSZHHX-UHFFFAOYSA-N
MW446.80 g/mol
LogP2.08
Rot. Bonds7

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

ethyl 2-[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetate (PubChem CID 3358706) has the molecular formula C19H15ClN4O7 and a molecular weight of 446.80 g/mol. Its IUPAC name is ethyl 2-[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetate
PubChem CID3358706
Molecular FormulaC19H15ClN4O7
Molecular Weight446.80 g/mol
Exact Mass446.06
IUPAC Nameethyl 2-[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetate
SMILESCCOC(=O)COc1c(Cl)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C19H15ClN4O7/c1-2-30-16(25)10-31-17-13(20)7-11(8-15(17)24(28)29)9-21-23-18(26)12-5-3-4-6-14(12)22-19(23)27/h3-9H,2,10H2,1H3,(H,22,27)
InChIKeyNTVFBFBKRSZHHX-UHFFFAOYSA-N
XLogP2.08
TPSA145.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.80
LogP ≤ 52.08
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

methyl (2R)-2-[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate
CID 126361967
3-[[3-chloro-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 3472035
3-[[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzoic acid
CID 3330770
3-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 135716703
2-[4-chloro-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetic acid
CID 3914786
ethyl (2S)-2-[2,6-dichloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoate
CID 126350530
ethyl 2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-4-nitrophenoxy]acetate
CID 3993496
methyl (2S)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]propanoate
CID 126360148
methyl 2-[2-bromo-6-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]acetate
CID 4567657
3-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 126361898
2-[4-chloro-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-(4-chlorophenyl)acetamide
CID 126349178
3-[[3,5-dichloro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 3957554

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetate?
The IUPAC name of ethyl 2-[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetate (CID 3358706) is ethyl 2-[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetate?
The canonical SMILES for ethyl 2-[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetate is CCOC(=O)COc1c(Cl)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetate?
The InChIKey is NTVFBFBKRSZHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O7/c1-2-30-16(25)10-31-17-13(20)7-11(8-15(17)24(28)29)9-21-23-18(26)12-5-3-4-6-14(12)22-19(23)27/h3-9H,2,10H2,1H3,(H,22,27).
What are the key properties of ethyl 2-[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetate?
ethyl 2-[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetate has a molecular weight of 446.80 g/mol, XLogP of 2.08, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetate is sourced from PubChem (CID 3358706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).