quinolin-8-yl 3-nitrobenzoate

C16H10N2O4 — CID 687298

IUPACquinolin-8-yl 3-nitrobenzoate
SMILESO=C(Oc1cccc2cccnc12)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H10N2O4/c19-16(12-5-1-7-13(10-12)18(20)21)22-14-8-2-4-11-6-3-9-17-15(11)14/h1-10H
InChIKeyIPFYTDRKGKCPEX-UHFFFAOYSA-N
MW294.27 g/mol
LogP3.36
Rot. Bonds3

About quinolin-8-yl 3-nitrobenzoate

quinolin-8-yl 3-nitrobenzoate (PubChem CID 687298) has the molecular formula C16H10N2O4 and a molecular weight of 294.27 g/mol. Its IUPAC name is quinolin-8-yl 3-nitrobenzoate.

Molecular Properties

Compound Namequinolin-8-yl 3-nitrobenzoate
PubChem CID687298
Molecular FormulaC16H10N2O4
Molecular Weight294.27 g/mol
Exact Mass294.06
IUPAC Namequinolin-8-yl 3-nitrobenzoate
SMILESO=C(Oc1cccc2cccnc12)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H10N2O4/c19-16(12-5-1-7-13(10-12)18(20)21)22-14-8-2-4-11-6-3-9-17-15(11)14/h1-10H
InChIKeyIPFYTDRKGKCPEX-UHFFFAOYSA-N
XLogP3.36
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 53.36
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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Related Compounds

Benzoxiquine
CID 6855
1-Pentyl-1H-indole-3-carboxylic acid 8-quinolinyl ester
CID 71604304
5-fluoro-PB-22
CID 72710774
1-(cyclohexylmethyl)-1H-indole-3-carboxylic acid 8-quinolinyl ester
CID 71711120
8-Acetoxyquinoline
CID 75777
FUB-PB-22 compound
CID 91936864
Methyl 5-[(6-nitroquinolin-8-yl)oxymethyl]furan-2-carboxylate
CID 948690
8-quinolyl (2Z)-3-phenylprop-2-enoate
CID 1550199
8-[(4-Nitrophenyl)methoxy]quinoline
CID 372051
quinolin-8-yl (E)-3-phenylprop-2-enoate
CID 701842
quinolin-8-yl (E)-3-(furan-2-yl)prop-2-enoate
CID 778948
8-[3-(4-Nitrophenoxy)propoxy]quinoline
CID 2284782

Frequently Asked Questions

What is the IUPAC name of quinolin-8-yl 3-nitrobenzoate?
The IUPAC name of quinolin-8-yl 3-nitrobenzoate (CID 687298) is quinolin-8-yl 3-nitrobenzoate.
What is the SMILES notation for quinolin-8-yl 3-nitrobenzoate?
The canonical SMILES for quinolin-8-yl 3-nitrobenzoate is O=C(Oc1cccc2cccnc12)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of quinolin-8-yl 3-nitrobenzoate?
The InChIKey is IPFYTDRKGKCPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O4/c19-16(12-5-1-7-13(10-12)18(20)21)22-14-8-2-4-11-6-3-9-17-15(11)14/h1-10H.
What are the key properties of quinolin-8-yl 3-nitrobenzoate?
quinolin-8-yl 3-nitrobenzoate has a molecular weight of 294.27 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for quinolin-8-yl 3-nitrobenzoate is sourced from PubChem (CID 687298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).