quinolin-8-yl 4-methoxy-3-nitrobenzoate

C17H12N2O5 — CID 740597

IUPACquinolin-8-yl 4-methoxy-3-nitrobenzoate
SMILESCOc1ccc(C(=O)Oc2cccc3cccnc23)cc1[N+](=O)[O-]
InChIInChI=1S/C17H12N2O5/c1-23-14-8-7-12(10-13(14)19(21)22)17(20)24-15-6-2-4-11-5-3-9-18-16(11)15/h2-10H,1H3
InChIKeyANWDYFXKENUGIE-UHFFFAOYSA-N
MW324.29 g/mol
LogP3.37
Rot. Bonds4

About quinolin-8-yl 4-methoxy-3-nitrobenzoate

quinolin-8-yl 4-methoxy-3-nitrobenzoate (PubChem CID 740597) has the molecular formula C17H12N2O5 and a molecular weight of 324.29 g/mol. Its IUPAC name is quinolin-8-yl 4-methoxy-3-nitrobenzoate.

Molecular Properties

Compound Namequinolin-8-yl 4-methoxy-3-nitrobenzoate
PubChem CID740597
Molecular FormulaC17H12N2O5
Molecular Weight324.29 g/mol
Exact Mass324.07
IUPAC Namequinolin-8-yl 4-methoxy-3-nitrobenzoate
SMILESCOc1ccc(C(=O)Oc2cccc3cccnc23)cc1[N+](=O)[O-]
InChIInChI=1S/C17H12N2O5/c1-23-14-8-7-12(10-13(14)19(21)22)17(20)24-15-6-2-4-11-5-3-9-18-16(11)15/h2-10H,1H3
InChIKeyANWDYFXKENUGIE-UHFFFAOYSA-N
XLogP3.37
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 quinolin-8-yl 4-methoxy-3-nitrobenzoate?
The IUPAC name of quinolin-8-yl 4-methoxy-3-nitrobenzoate (CID 740597) is quinolin-8-yl 4-methoxy-3-nitrobenzoate.
What is the SMILES notation for quinolin-8-yl 4-methoxy-3-nitrobenzoate?
The canonical SMILES for quinolin-8-yl 4-methoxy-3-nitrobenzoate is COc1ccc(C(=O)Oc2cccc3cccnc23)cc1[N+](=O)[O-].
What is the InChIKey of quinolin-8-yl 4-methoxy-3-nitrobenzoate?
The InChIKey is ANWDYFXKENUGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O5/c1-23-14-8-7-12(10-13(14)19(21)22)17(20)24-15-6-2-4-11-5-3-9-18-16(11)15/h2-10H,1H3.
What are the key properties of quinolin-8-yl 4-methoxy-3-nitrobenzoate?
quinolin-8-yl 4-methoxy-3-nitrobenzoate has a molecular weight of 324.29 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for quinolin-8-yl 4-methoxy-3-nitrobenzoate is sourced from PubChem (CID 740597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).