ethyl 2-(6-nitro-4-oxo-1-propan-2-ylquinolin-3-yl)prop-2-enoate

C17H18N2O5 — CID 175495702

IUPACethyl 2-(6-nitro-4-oxo-1-propan-2-ylquinolin-3-yl)prop-2-enoate
SMILESC=C(C(=O)OCC)c1cn(C(C)C)c2ccc([N+](=O)[O-])cc2c1=O
InChIInChI=1S/C17H18N2O5/c1-5-24-17(21)11(4)14-9-18(10(2)3)15-7-6-12(19(22)23)8-13(15)16(14)20/h6-10H,4-5H2,1-3H3
InChIKeyWNHSDHXRSKFTDZ-UHFFFAOYSA-N
MW330.34 g/mol
LogP3.07
Rot. Bonds5

About ethyl 2-(6-nitro-4-oxo-1-propan-2-ylquinolin-3-yl)prop-2-enoate

ethyl 2-(6-nitro-4-oxo-1-propan-2-ylquinolin-3-yl)prop-2-enoate (PubChem CID 175495702) has the molecular formula C17H18N2O5 and a molecular weight of 330.34 g/mol. Its IUPAC name is ethyl 2-(6-nitro-4-oxo-1-propan-2-ylquinolin-3-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-(6-nitro-4-oxo-1-propan-2-ylquinolin-3-yl)prop-2-enoate
PubChem CID175495702
Molecular FormulaC17H18N2O5
Molecular Weight330.34 g/mol
Exact Mass330.12
IUPAC Nameethyl 2-(6-nitro-4-oxo-1-propan-2-ylquinolin-3-yl)prop-2-enoate
SMILESC=C(C(=O)OCC)c1cn(C(C)C)c2ccc([N+](=O)[O-])cc2c1=O
InChIInChI=1S/C17H18N2O5/c1-5-24-17(21)11(4)14-9-18(10(2)3)15-7-6-12(19(22)23)8-13(15)16(14)20/h6-10H,4-5H2,1-3H3
InChIKeyWNHSDHXRSKFTDZ-UHFFFAOYSA-N
XLogP3.07
TPSA91.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-nitro-4-oxo-1-propan-2-ylquinolin-3-yl)prop-2-enoate?
The IUPAC name of ethyl 2-(6-nitro-4-oxo-1-propan-2-ylquinolin-3-yl)prop-2-enoate (CID 175495702) is ethyl 2-(6-nitro-4-oxo-1-propan-2-ylquinolin-3-yl)prop-2-enoate.
What is the SMILES notation for ethyl 2-(6-nitro-4-oxo-1-propan-2-ylquinolin-3-yl)prop-2-enoate?
The canonical SMILES for ethyl 2-(6-nitro-4-oxo-1-propan-2-ylquinolin-3-yl)prop-2-enoate is C=C(C(=O)OCC)c1cn(C(C)C)c2ccc([N+](=O)[O-])cc2c1=O.
What is the InChIKey of ethyl 2-(6-nitro-4-oxo-1-propan-2-ylquinolin-3-yl)prop-2-enoate?
The InChIKey is WNHSDHXRSKFTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5/c1-5-24-17(21)11(4)14-9-18(10(2)3)15-7-6-12(19(22)23)8-13(15)16(14)20/h6-10H,4-5H2,1-3H3.
What are the key properties of ethyl 2-(6-nitro-4-oxo-1-propan-2-ylquinolin-3-yl)prop-2-enoate?
ethyl 2-(6-nitro-4-oxo-1-propan-2-ylquinolin-3-yl)prop-2-enoate has a molecular weight of 330.34 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-nitro-4-oxo-1-propan-2-ylquinolin-3-yl)prop-2-enoate is sourced from PubChem (CID 175495702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).