(5-nitroquinolin-8-yl) 2-methylprop-2-enoate

C13H10N2O4 — CID 19748562

IUPAC(5-nitroquinolin-8-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc([N+](=O)[O-])c2cccnc12
InChIInChI=1S/C13H10N2O4/c1-8(2)13(16)19-11-6-5-10(15(17)18)9-4-3-7-14-12(9)11/h3-7H,1H2,2H3
InChIKeyXGWLDSANPVNSRI-UHFFFAOYSA-N
MW258.23 g/mol
LogP2.62
Rot. Bonds3

About (5-nitroquinolin-8-yl) 2-methylprop-2-enoate

(5-nitroquinolin-8-yl) 2-methylprop-2-enoate (PubChem CID 19748562) has the molecular formula C13H10N2O4 and a molecular weight of 258.23 g/mol. Its IUPAC name is (5-nitroquinolin-8-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(5-nitroquinolin-8-yl) 2-methylprop-2-enoate
PubChem CID19748562
Molecular FormulaC13H10N2O4
Molecular Weight258.23 g/mol
Exact Mass258.06
IUPAC Name(5-nitroquinolin-8-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc([N+](=O)[O-])c2cccnc12
InChIInChI=1S/C13H10N2O4/c1-8(2)13(16)19-11-6-5-10(15(17)18)9-4-3-7-14-12(9)11/h3-7H,1H2,2H3
InChIKeyXGWLDSANPVNSRI-UHFFFAOYSA-N
XLogP2.62
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.23
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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

(5-nitroquinolin-8-yl) N,N-diethylcarbamate
CID 175460748
8-methoxy-5-nitroquinoline;nitric acid
CID 17380294
2-[methyl-(5-nitroquinolin-8-yl)oxycarbonylamino]acetic acid
CID 146455566
(5-nitroquinolin-8-yl) morpholine-4-carboxylate
CID 175460735
methyl (5-nitroquinolin-8-yl) hydrogen phosphate
CID 146455565
1-(5-nitroquinolin-8-yl)propan-2-one
CID 63199171
ethyl 3-(5-nitroquinolin-8-yl)oxypropanoate
CID 60865673
8-(2-chloroethoxy)-5-nitroquinoline
CID 60863321
(8-nitroquinolin-5-yl) carbonochloridate
CID 116525781
methyl 2-(8-nitroquinolin-5-yl)oxypropanoate
CID 116524927
5-nitroquinoline-8-carboxylic acid
CID 15405331
1-O-methyl 6-O-[(5-nitroquinolin-8-yl)oxymethyl] hexanedioate
CID 149115733

Frequently Asked Questions

What is the IUPAC name of (5-nitroquinolin-8-yl) 2-methylprop-2-enoate?
The IUPAC name of (5-nitroquinolin-8-yl) 2-methylprop-2-enoate (CID 19748562) is (5-nitroquinolin-8-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (5-nitroquinolin-8-yl) 2-methylprop-2-enoate?
The canonical SMILES for (5-nitroquinolin-8-yl) 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc([N+](=O)[O-])c2cccnc12.
What is the InChIKey of (5-nitroquinolin-8-yl) 2-methylprop-2-enoate?
The InChIKey is XGWLDSANPVNSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O4/c1-8(2)13(16)19-11-6-5-10(15(17)18)9-4-3-7-14-12(9)11/h3-7H,1H2,2H3.
What are the key properties of (5-nitroquinolin-8-yl) 2-methylprop-2-enoate?
(5-nitroquinolin-8-yl) 2-methylprop-2-enoate has a molecular weight of 258.23 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-nitroquinolin-8-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 19748562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).