quinolin-8-yl 2-methyl-3-nitrobenzoate

C17H12N2O4 — CID 692244

IUPACquinolin-8-yl 2-methyl-3-nitrobenzoate
SMILESCc1c(C(=O)Oc2cccc3cccnc23)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H12N2O4/c1-11-13(7-3-8-14(11)19(21)22)17(20)23-15-9-2-5-12-6-4-10-18-16(12)15/h2-10H,1H3
InChIKeyCUSNXHYJUYQOIV-UHFFFAOYSA-N
MW308.29 g/mol
LogP3.67
Rot. Bonds3

About quinolin-8-yl 2-methyl-3-nitrobenzoate

quinolin-8-yl 2-methyl-3-nitrobenzoate (PubChem CID 692244) has the molecular formula C17H12N2O4 and a molecular weight of 308.29 g/mol. Its IUPAC name is quinolin-8-yl 2-methyl-3-nitrobenzoate.

Molecular Properties

Compound Namequinolin-8-yl 2-methyl-3-nitrobenzoate
PubChem CID692244
Molecular FormulaC17H12N2O4
Molecular Weight308.29 g/mol
Exact Mass308.08
IUPAC Namequinolin-8-yl 2-methyl-3-nitrobenzoate
SMILESCc1c(C(=O)Oc2cccc3cccnc23)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H12N2O4/c1-11-13(7-3-8-14(11)19(21)22)17(20)23-15-9-2-5-12-6-4-10-18-16(12)15/h2-10H,1H3
InChIKeyCUSNXHYJUYQOIV-UHFFFAOYSA-N
XLogP3.67
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 53.67
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 quinolin-8-yl 2-methyl-3-nitrobenzoate?
The IUPAC name of quinolin-8-yl 2-methyl-3-nitrobenzoate (CID 692244) is quinolin-8-yl 2-methyl-3-nitrobenzoate.
What is the SMILES notation for quinolin-8-yl 2-methyl-3-nitrobenzoate?
The canonical SMILES for quinolin-8-yl 2-methyl-3-nitrobenzoate is Cc1c(C(=O)Oc2cccc3cccnc23)cccc1[N+](=O)[O-].
What is the InChIKey of quinolin-8-yl 2-methyl-3-nitrobenzoate?
The InChIKey is CUSNXHYJUYQOIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O4/c1-11-13(7-3-8-14(11)19(21)22)17(20)23-15-9-2-5-12-6-4-10-18-16(12)15/h2-10H,1H3.
What are the key properties of quinolin-8-yl 2-methyl-3-nitrobenzoate?
quinolin-8-yl 2-methyl-3-nitrobenzoate has a molecular weight of 308.29 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for quinolin-8-yl 2-methyl-3-nitrobenzoate is sourced from PubChem (CID 692244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).