(5,7-dichloroquinolin-8-yl) 3-nitrobenzoate

C16H8Cl2N2O4 — CID 2193022

IUPAC(5,7-dichloroquinolin-8-yl) 3-nitrobenzoate
SMILESO=C(Oc1c(Cl)cc(Cl)c2cccnc12)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H8Cl2N2O4/c17-12-8-13(18)15(14-11(12)5-2-6-19-14)24-16(21)9-3-1-4-10(7-9)20(22)23/h1-8H
InChIKeyYYSDAGVXAVMNPW-UHFFFAOYSA-N
MW363.16 g/mol
LogP4.67
Rot. Bonds3

About (5,7-dichloroquinolin-8-yl) 3-nitrobenzoate

(5,7-dichloroquinolin-8-yl) 3-nitrobenzoate (PubChem CID 2193022) has the molecular formula C16H8Cl2N2O4 and a molecular weight of 363.16 g/mol. Its IUPAC name is (5,7-dichloroquinolin-8-yl) 3-nitrobenzoate.

Molecular Properties

Compound Name(5,7-dichloroquinolin-8-yl) 3-nitrobenzoate
PubChem CID2193022
Molecular FormulaC16H8Cl2N2O4
Molecular Weight363.16 g/mol
Exact Mass361.99
IUPAC Name(5,7-dichloroquinolin-8-yl) 3-nitrobenzoate
SMILESO=C(Oc1c(Cl)cc(Cl)c2cccnc12)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H8Cl2N2O4/c17-12-8-13(18)15(14-11(12)5-2-6-19-14)24-16(21)9-3-1-4-10(7-9)20(22)23/h1-8H
InChIKeyYYSDAGVXAVMNPW-UHFFFAOYSA-N
XLogP4.67
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.16
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5,7-dichloroquinolin-8-yl) 3-nitrobenzoate?
The IUPAC name of (5,7-dichloroquinolin-8-yl) 3-nitrobenzoate (CID 2193022) is (5,7-dichloroquinolin-8-yl) 3-nitrobenzoate.
What is the SMILES notation for (5,7-dichloroquinolin-8-yl) 3-nitrobenzoate?
The canonical SMILES for (5,7-dichloroquinolin-8-yl) 3-nitrobenzoate is O=C(Oc1c(Cl)cc(Cl)c2cccnc12)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (5,7-dichloroquinolin-8-yl) 3-nitrobenzoate?
The InChIKey is YYSDAGVXAVMNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Cl2N2O4/c17-12-8-13(18)15(14-11(12)5-2-6-19-14)24-16(21)9-3-1-4-10(7-9)20(22)23/h1-8H.
What are the key properties of (5,7-dichloroquinolin-8-yl) 3-nitrobenzoate?
(5,7-dichloroquinolin-8-yl) 3-nitrobenzoate has a molecular weight of 363.16 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5,7-dichloroquinolin-8-yl) 3-nitrobenzoate is sourced from PubChem (CID 2193022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).