bis(6-chloro-5-nitroquinoline);6-chloroquinoline;2-(4-hydroxy-3-methoxyphenyl)acetic acid;2-[3-methoxy-4-(5-nitroquinolin-6-yl)oxyphenyl]acetic acid;nitric acid;sulfuric acid

C54H43Cl3N8O21S — CID 158983609

IUPACbis(6-chloro-5-nitroquinoline);6-chloroquinoline;2-(4-hydroxy-3-methoxyphenyl)acetic acid;2-[3-methoxy-4-(5-nitroquinolin-6-yl)oxyphenyl]acetic acid;nitric acid;sulfuric acid
SMILESCOc1cc(CC(=O)O)ccc1O.COc1cc(CC(=O)O)ccc1Oc1ccc2ncccc2c1[N+](=O)[O-].Clc1ccc2ncccc2c1.O=S(=O)(O)O.O=[N+]([O-])O.O=[N+]([O-])c1c(Cl)ccc2ncccc12.O=[N+]([O-])c1c(Cl)ccc2ncccc12
InChIInChI=1S/C18H14N2O6.2C9H5ClN2O2.C9H6ClN.C9H10O4.HNO3.H2O4S/c1-25-16-9-11(10-17(21)22)4-6-14(16)26-15-7-5-13-12(3-2-8-19-13)18(15)20(23)24;2*10-7-3-4-8-6(2-1-5-11-8)9(7)12(13)14;10-8-3-4-9-7(6-8)2-1-5-11-9;1-13-8-4-6(5-9(11)12)2-3-7(8)10;2-1(3)4;1-5(2,3)4/h2-9H,10H2,1H3,(H,21,22);2*1-5H;1-6H;2-4,10H,5H2,1H3,(H,11,12);(H,2,3,4);(H2,1,2,3,4)
InChIKeyYYPMEHSLIJDSEM-UHFFFAOYSA-N
MW1278.40 g/mol
LogP12.08
Rot. Bonds11

About bis(6-chloro-5-nitroquinoline);6-chloroquinoline;2-(4-hydroxy-3-methoxyphenyl)acetic acid;2-[3-methoxy-4-(5-nitroquinolin-6-yl)oxyphenyl]acetic acid;nitric acid;sulfuric acid

bis(6-chloro-5-nitroquinoline);6-chloroquinoline;2-(4-hydroxy-3-methoxyphenyl)acetic acid;2-[3-methoxy-4-(5-nitroquinolin-6-yl)oxyphenyl]acetic acid;nitric acid;sulfuric acid (PubChem CID 158983609) has the molecular formula C54H43Cl3N8O21S and a molecular weight of 1278.40 g/mol. Its IUPAC name is bis(6-chloro-5-nitroquinoline);6-chloroquinoline;2-(4-hydroxy-3-methoxyphenyl)acetic acid;2-[3-methoxy-4-(5-nitroquinolin-6-yl)oxyphenyl]acetic acid;nitric acid;sulfuric acid.

Molecular Properties

Compound Namebis(6-chloro-5-nitroquinoline);6-chloroquinoline;2-(4-hydroxy-3-methoxyphenyl)acetic acid;2-[3-methoxy-4-(5-nitroquinolin-6-yl)oxyphenyl]acetic acid;nitric acid;sulfuric acid
PubChem CID158983609
Molecular FormulaC54H43Cl3N8O21S
Molecular Weight1278.40 g/mol
Exact Mass1276.13
IUPAC Namebis(6-chloro-5-nitroquinoline);6-chloroquinoline;2-(4-hydroxy-3-methoxyphenyl)acetic acid;2-[3-methoxy-4-(5-nitroquinolin-6-yl)oxyphenyl]acetic acid;nitric acid;sulfuric acid
SMILESCOc1cc(CC(=O)O)ccc1O.COc1cc(CC(=O)O)ccc1Oc1ccc2ncccc2c1[N+](=O)[O-].Clc1ccc2ncccc2c1.O=S(=O)(O)O.O=[N+]([O-])O.O=[N+]([O-])c1c(Cl)ccc2ncccc12.O=[N+]([O-])c1c(Cl)ccc2ncccc12
InChIInChI=1S/C18H14N2O6.2C9H5ClN2O2.C9H6ClN.C9H10O4.HNO3.H2O4S/c1-25-16-9-11(10-17(21)22)4-6-14(16)26-15-7-5-13-12(3-2-8-19-13)18(15)20(23)24;2*10-7-3-4-8-6(2-1-5-11-8)9(7)12(13)14;10-8-3-4-9-7(6-8)2-1-5-11-9;1-13-8-4-6(5-9(11)12)2-3-7(8)10;2-1(3)4;1-5(2,3)4/h2-9H,10H2,1H3,(H,21,22);2*1-5H;1-6H;2-4,10H,5H2,1H3,(H,11,12);(H,2,3,4);(H2,1,2,3,4)
InChIKeyYYPMEHSLIJDSEM-UHFFFAOYSA-N
XLogP12.08
TPSA441.47 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds11
Heavy Atoms87
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001278.40
LogP ≤ 512.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(6-chloro-5-nitroquinoline);6-chloroquinoline;2-(4-hydroxy-3-methoxyphenyl)acetic acid;2-[3-methoxy-4-(5-nitroquinolin-6-yl)oxyphenyl]acetic acid;nitric acid;sulfuric acid?
The IUPAC name of bis(6-chloro-5-nitroquinoline);6-chloroquinoline;2-(4-hydroxy-3-methoxyphenyl)acetic acid;2-[3-methoxy-4-(5-nitroquinolin-6-yl)oxyphenyl]acetic acid;nitric acid;sulfuric acid (CID 158983609) is bis(6-chloro-5-nitroquinoline);6-chloroquinoline;2-(4-hydroxy-3-methoxyphenyl)acetic acid;2-[3-methoxy-4-(5-nitroquinolin-6-yl)oxyphenyl]acetic acid;nitric acid;sulfuric acid.
What is the SMILES notation for bis(6-chloro-5-nitroquinoline);6-chloroquinoline;2-(4-hydroxy-3-methoxyphenyl)acetic acid;2-[3-methoxy-4-(5-nitroquinolin-6-yl)oxyphenyl]acetic acid;nitric acid;sulfuric acid?
The canonical SMILES for bis(6-chloro-5-nitroquinoline);6-chloroquinoline;2-(4-hydroxy-3-methoxyphenyl)acetic acid;2-[3-methoxy-4-(5-nitroquinolin-6-yl)oxyphenyl]acetic acid;nitric acid;sulfuric acid is COc1cc(CC(=O)O)ccc1O.COc1cc(CC(=O)O)ccc1Oc1ccc2ncccc2c1[N+](=O)[O-].Clc1ccc2ncccc2c1.O=S(=O)(O)O.O=[N+]([O-])O.O=[N+]([O-])c1c(Cl)ccc2ncccc12.O=[N+]([O-])c1c(Cl)ccc2ncccc12.
What is the InChIKey of bis(6-chloro-5-nitroquinoline);6-chloroquinoline;2-(4-hydroxy-3-methoxyphenyl)acetic acid;2-[3-methoxy-4-(5-nitroquinolin-6-yl)oxyphenyl]acetic acid;nitric acid;sulfuric acid?
The InChIKey is YYPMEHSLIJDSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O6.2C9H5ClN2O2.C9H6ClN.C9H10O4.HNO3.H2O4S/c1-25-16-9-11(10-17(21)22)4-6-14(16)26-15-7-5-13-12(3-2-8-19-13)18(15)20(23)24;2*10-7-3-4-8-6(2-1-5-11-8)9(7)12(13)14;10-8-3-4-9-7(6-8)2-1-5-11-9;1-13-8-4-6(5-9(11)12)2-3-7(8)10;2-1(3)4;1-5(2,3)4/h2-9H,10H2,1H3,(H,21,22);2*1-5H;1-6H;2-4,10H,5H2,1H3,(H,11,12);(H,2,3,4);(H2,1,2,3,4).
What are the key properties of bis(6-chloro-5-nitroquinoline);6-chloroquinoline;2-(4-hydroxy-3-methoxyphenyl)acetic acid;2-[3-methoxy-4-(5-nitroquinolin-6-yl)oxyphenyl]acetic acid;nitric acid;sulfuric acid?
bis(6-chloro-5-nitroquinoline);6-chloroquinoline;2-(4-hydroxy-3-methoxyphenyl)acetic acid;2-[3-methoxy-4-(5-nitroquinolin-6-yl)oxyphenyl]acetic acid;nitric acid;sulfuric acid has a molecular weight of 1278.40 g/mol, XLogP of 12.08, 11 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-chloro-5-nitroquinoline);6-chloroquinoline;2-(4-hydroxy-3-methoxyphenyl)acetic acid;2-[3-methoxy-4-(5-nitroquinolin-6-yl)oxyphenyl]acetic acid;nitric acid;sulfuric acid is sourced from PubChem (CID 158983609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).