(E)-3-(4-chloro-3-nitrophenyl)-1-pyridin-3-ylprop-2-en-1-one

C14H9ClN2O3 — CID 6213986

IUPAC(E)-3-(4-chloro-3-nitrophenyl)-1-pyridin-3-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)c1cccnc1
InChIInChI=1S/C14H9ClN2O3/c15-12-5-3-10(8-13(12)17(19)20)4-6-14(18)11-2-1-7-16-9-11/h1-9H/b6-4+
InChIKeyLSRYUCJIXRVZSJ-GQCTYLIASA-N
MW288.69 g/mol
LogP3.54
Rot. Bonds4

About (E)-3-(4-chloro-3-nitrophenyl)-1-pyridin-3-ylprop-2-en-1-one

(E)-3-(4-chloro-3-nitrophenyl)-1-pyridin-3-ylprop-2-en-1-one (PubChem CID 6213986) has the molecular formula C14H9ClN2O3 and a molecular weight of 288.69 g/mol. Its IUPAC name is (E)-3-(4-chloro-3-nitrophenyl)-1-pyridin-3-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-chloro-3-nitrophenyl)-1-pyridin-3-ylprop-2-en-1-one
PubChem CID6213986
Molecular FormulaC14H9ClN2O3
Molecular Weight288.69 g/mol
Exact Mass288.03
IUPAC Name(E)-3-(4-chloro-3-nitrophenyl)-1-pyridin-3-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)c1cccnc1
InChIInChI=1S/C14H9ClN2O3/c15-12-5-3-10(8-13(12)17(19)20)4-6-14(18)11-2-1-7-16-9-11/h1-9H/b6-4+
InChIKeyLSRYUCJIXRVZSJ-GQCTYLIASA-N
XLogP3.54
TPSA73.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.69
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (E)-3-(4-chloro-3-nitrophenyl)-1-pyridin-3-ylprop-2-en-1-one?
The IUPAC name of (E)-3-(4-chloro-3-nitrophenyl)-1-pyridin-3-ylprop-2-en-1-one (CID 6213986) is (E)-3-(4-chloro-3-nitrophenyl)-1-pyridin-3-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-chloro-3-nitrophenyl)-1-pyridin-3-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-(4-chloro-3-nitrophenyl)-1-pyridin-3-ylprop-2-en-1-one is O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)c1cccnc1.
What is the InChIKey of (E)-3-(4-chloro-3-nitrophenyl)-1-pyridin-3-ylprop-2-en-1-one?
The InChIKey is LSRYUCJIXRVZSJ-GQCTYLIASA-N. The full InChI is InChI=1S/C14H9ClN2O3/c15-12-5-3-10(8-13(12)17(19)20)4-6-14(18)11-2-1-7-16-9-11/h1-9H/b6-4+.
What are the key properties of (E)-3-(4-chloro-3-nitrophenyl)-1-pyridin-3-ylprop-2-en-1-one?
(E)-3-(4-chloro-3-nitrophenyl)-1-pyridin-3-ylprop-2-en-1-one has a molecular weight of 288.69 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chloro-3-nitrophenyl)-1-pyridin-3-ylprop-2-en-1-one is sourced from PubChem (CID 6213986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).