(E)-1-(4-nitrophenyl)-3-(1-oxidoquinolin-1-ium-6-yl)prop-2-en-1-one

C18H12N2O4 — CID 54770470

IUPAC(E)-1-(4-nitrophenyl)-3-(1-oxidoquinolin-1-ium-6-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc2c(ccc[n+]2[O-])c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H12N2O4/c21-18(14-5-7-16(8-6-14)20(23)24)10-4-13-3-9-17-15(12-13)2-1-11-19(17)22/h1-12H/b10-4+
InChIKeyCZHZFDQMKSHGAB-ONNFQVAWSA-N
MW320.30 g/mol
LogP3.28
Rot. Bonds4

About (E)-1-(4-nitrophenyl)-3-(1-oxidoquinolin-1-ium-6-yl)prop-2-en-1-one

(E)-1-(4-nitrophenyl)-3-(1-oxidoquinolin-1-ium-6-yl)prop-2-en-1-one (PubChem CID 54770470) has the molecular formula C18H12N2O4 and a molecular weight of 320.30 g/mol. Its IUPAC name is (E)-1-(4-nitrophenyl)-3-(1-oxidoquinolin-1-ium-6-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-nitrophenyl)-3-(1-oxidoquinolin-1-ium-6-yl)prop-2-en-1-one
PubChem CID54770470
Molecular FormulaC18H12N2O4
Molecular Weight320.30 g/mol
Exact Mass320.08
IUPAC Name(E)-1-(4-nitrophenyl)-3-(1-oxidoquinolin-1-ium-6-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc2c(ccc[n+]2[O-])c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H12N2O4/c21-18(14-5-7-16(8-6-14)20(23)24)10-4-13-3-9-17-15(12-13)2-1-11-19(17)22/h1-12H/b10-4+
InChIKeyCZHZFDQMKSHGAB-ONNFQVAWSA-N
XLogP3.28
TPSA87.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', '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 (E)-1-(4-nitrophenyl)-3-(1-oxidoquinolin-1-ium-6-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-nitrophenyl)-3-(1-oxidoquinolin-1-ium-6-yl)prop-2-en-1-one (CID 54770470) is (E)-1-(4-nitrophenyl)-3-(1-oxidoquinolin-1-ium-6-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-nitrophenyl)-3-(1-oxidoquinolin-1-ium-6-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-nitrophenyl)-3-(1-oxidoquinolin-1-ium-6-yl)prop-2-en-1-one is O=C(/C=C/c1ccc2c(ccc[n+]2[O-])c1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E)-1-(4-nitrophenyl)-3-(1-oxidoquinolin-1-ium-6-yl)prop-2-en-1-one?
The InChIKey is CZHZFDQMKSHGAB-ONNFQVAWSA-N. The full InChI is InChI=1S/C18H12N2O4/c21-18(14-5-7-16(8-6-14)20(23)24)10-4-13-3-9-17-15(12-13)2-1-11-19(17)22/h1-12H/b10-4+.
What are the key properties of (E)-1-(4-nitrophenyl)-3-(1-oxidoquinolin-1-ium-6-yl)prop-2-en-1-one?
(E)-1-(4-nitrophenyl)-3-(1-oxidoquinolin-1-ium-6-yl)prop-2-en-1-one has a molecular weight of 320.30 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-nitrophenyl)-3-(1-oxidoquinolin-1-ium-6-yl)prop-2-en-1-one is sourced from PubChem (CID 54770470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).