2-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoate

C18H11ClN3O5- — CID 135830794

IUPAC2-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoate
SMILESO=C([O-])c1ccccc1/N=C/c1c(O)n(-c2cccc(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C18H12ClN3O5/c19-10-4-3-5-11(8-10)22-16(24)13(15(23)21-18(22)27)9-20-14-7-2-1-6-12(14)17(25)26/h1-9,24H,(H,25,26)(H,21,23,27)/p-1/b20-9+
InChIKeySQMXYIKKZHMASY-AWQFTUOYSA-M
MW384.76 g/mol
LogP1.00
Rot. Bonds4

About 2-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoate

2-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoate (PubChem CID 135830794) has the molecular formula C18H11ClN3O5- and a molecular weight of 384.76 g/mol. Its IUPAC name is 2-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoate.

Molecular Properties

Compound Name2-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoate
PubChem CID135830794
Molecular FormulaC18H11ClN3O5-
Molecular Weight384.76 g/mol
Exact Mass384.04
IUPAC Name2-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoate
SMILESO=C([O-])c1ccccc1/N=C/c1c(O)n(-c2cccc(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C18H12ClN3O5/c19-10-4-3-5-11(8-10)22-16(24)13(15(23)21-18(22)27)9-20-14-7-2-1-6-12(14)17(25)26/h1-9,24H,(H,25,26)(H,21,23,27)/p-1/b20-9+
InChIKeySQMXYIKKZHMASY-AWQFTUOYSA-M
XLogP1.00
TPSA127.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.76
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-chlorophenyl)-6-hydroxy-5-[(2-methylphenyl)iminomethyl]pyrimidine-2,4-dione
CID 4583946
1-(3-chlorophenyl)-6-hydroxy-5-[(2-methoxyphenyl)iminomethyl]pyrimidine-2,4-dione
CID 2844628
1-(3-chlorophenyl)-5-[(4-fluorophenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
CID 1379781
4-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzenesulfonamide
CID 3119695
1-(3-chlorophenyl)-6-hydroxy-2-sulfanylidene-5-[(2-sulfanylphenyl)iminomethyl]pyrimidin-4-one
CID 5201992
methyl 2-chloro-5-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoate
CID 135628465
4-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-N,N-dimethylbenzenesulfonamide
CID 4271038
1-(4-chlorophenyl)-6-hydroxy-5-[(2-methylphenyl)iminomethyl]pyrimidine-2,4-dione
CID 2844616
1-(3-chlorophenyl)-6-hydroxy-5-[[4-(morpholine-4-carbonyl)phenyl]iminomethyl]pyrimidine-2,4-dione
CID 135628500
6-hydroxy-1-phenyl-5-[(2,4,6-trichlorophenyl)iminomethyl]pyrimidine-2,4-dione
CID 4124584
1-(3-chlorophenyl)-6-hydroxy-5-[(E)-(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]pyrimidine-2,4-dione
CID 135635214
1-(3-chlorophenyl)-6-hydroxy-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]pyrimidine-2,4-dione
CID 3119701

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoate?
The IUPAC name of 2-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoate (CID 135830794) is 2-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoate.
What is the SMILES notation for 2-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoate?
The canonical SMILES for 2-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoate is O=C([O-])c1ccccc1/N=C/c1c(O)n(-c2cccc(Cl)c2)c(=O)[nH]c1=O.
What is the InChIKey of 2-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoate?
The InChIKey is SQMXYIKKZHMASY-AWQFTUOYSA-M. The full InChI is InChI=1S/C18H12ClN3O5/c19-10-4-3-5-11(8-10)22-16(24)13(15(23)21-18(22)27)9-20-14-7-2-1-6-12(14)17(25)26/h1-9,24H,(H,25,26)(H,21,23,27)/p-1/b20-9+.
What are the key properties of 2-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoate?
2-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoate has a molecular weight of 384.76 g/mol, XLogP of 1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoate is sourced from PubChem (CID 135830794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).