methyl (2R)-2-[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate

C19H15ClN4O7 — CID 126361967

IUPACmethyl (2R)-2-[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate
SMILESCOC(=O)[C@@H](C)Oc1c(Cl)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C19H15ClN4O7/c1-10(18(26)30-2)31-16-13(20)7-11(8-15(16)24(28)29)9-21-23-17(25)12-5-3-4-6-14(12)22-19(23)27/h3-10H,1-2H3,(H,22,27)/t10-/m1/s1
InChIKeyHCNOSFBBXILMJY-SNVBAGLBSA-N
MW446.80 g/mol
LogP2.07
Rot. Bonds6

About methyl (2R)-2-[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate

methyl (2R)-2-[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate (PubChem CID 126361967) has the molecular formula C19H15ClN4O7 and a molecular weight of 446.80 g/mol. Its IUPAC name is methyl (2R)-2-[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate
PubChem CID126361967
Molecular FormulaC19H15ClN4O7
Molecular Weight446.80 g/mol
Exact Mass446.06
IUPAC Namemethyl (2R)-2-[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate
SMILESCOC(=O)[C@@H](C)Oc1c(Cl)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C19H15ClN4O7/c1-10(18(26)30-2)31-16-13(20)7-11(8-15(16)24(28)29)9-21-23-17(25)12-5-3-4-6-14(12)22-19(23)27/h3-10H,1-2H3,(H,22,27)/t10-/m1/s1
InChIKeyHCNOSFBBXILMJY-SNVBAGLBSA-N
XLogP2.07
TPSA145.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.80
LogP ≤ 52.07
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 (2S)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]propanoate
CID 126360148
ethyl 2-[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetate
CID 3358706
ethyl (2S)-2-[2,6-dichloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoate
CID 126350530
methyl (2S)-2-[2-chloro-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate
CID 126410787
(2R)-2-[2,6-dichloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126349721
2-[2-bromo-6-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 5109797
methyl (2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-nitrophenoxy]propanoate
CID 126309674
methyl (2S)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-nitrophenoxy]propanoate
CID 126309671
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
methyl (2R)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-iodophenoxy]propanoate
CID 126360680
ethyl 2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate
CID 3434324

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate?
The IUPAC name of methyl (2R)-2-[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate (CID 126361967) is methyl (2R)-2-[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate.
What is the SMILES notation for methyl (2R)-2-[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate?
The canonical SMILES for methyl (2R)-2-[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate is COC(=O)[C@@H](C)Oc1c(Cl)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1[N+](=O)[O-].
What is the InChIKey of methyl (2R)-2-[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate?
The InChIKey is HCNOSFBBXILMJY-SNVBAGLBSA-N. The full InChI is InChI=1S/C19H15ClN4O7/c1-10(18(26)30-2)31-16-13(20)7-11(8-15(16)24(28)29)9-21-23-17(25)12-5-3-4-6-14(12)22-19(23)27/h3-10H,1-2H3,(H,22,27)/t10-/m1/s1.
What are the key properties of methyl (2R)-2-[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate?
methyl (2R)-2-[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate has a molecular weight of 446.80 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate is sourced from PubChem (CID 126361967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).