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

C14H10N2O3 — CID 44591969

IUPAC(E)-1-(3-nitrophenyl)-3-pyridin-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccn1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H10N2O3/c17-14(8-7-12-5-1-2-9-15-12)11-4-3-6-13(10-11)16(18)19/h1-10H/b8-7+
InChIKeyBXQJHMCMOWDXJO-BQYQJAHWSA-N
MW254.25 g/mol
LogP2.89
Rot. Bonds4

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

(E)-1-(3-nitrophenyl)-3-pyridin-2-ylprop-2-en-1-one (PubChem CID 44591969) has the molecular formula C14H10N2O3 and a molecular weight of 254.25 g/mol. Its IUPAC name is (E)-1-(3-nitrophenyl)-3-pyridin-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3-nitrophenyl)-3-pyridin-2-ylprop-2-en-1-one
PubChem CID44591969
Molecular FormulaC14H10N2O3
Molecular Weight254.25 g/mol
Exact Mass254.07
IUPAC Name(E)-1-(3-nitrophenyl)-3-pyridin-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccn1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H10N2O3/c17-14(8-7-12-5-1-2-9-15-12)11-4-3-6-13(10-11)16(18)19/h1-10H/b8-7+
InChIKeyBXQJHMCMOWDXJO-BQYQJAHWSA-N
XLogP2.89
TPSA73.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 52.89
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)-1-(3-nitrophenyl)-3-pyridin-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-(3-nitrophenyl)-3-pyridin-2-ylprop-2-en-1-one (CID 44591969) is (E)-1-(3-nitrophenyl)-3-pyridin-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(3-nitrophenyl)-3-pyridin-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-(3-nitrophenyl)-3-pyridin-2-ylprop-2-en-1-one is O=C(/C=C/c1ccccn1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (E)-1-(3-nitrophenyl)-3-pyridin-2-ylprop-2-en-1-one?
The InChIKey is BXQJHMCMOWDXJO-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H10N2O3/c17-14(8-7-12-5-1-2-9-15-12)11-4-3-6-13(10-11)16(18)19/h1-10H/b8-7+.
What are the key properties of (E)-1-(3-nitrophenyl)-3-pyridin-2-ylprop-2-en-1-one?
(E)-1-(3-nitrophenyl)-3-pyridin-2-ylprop-2-en-1-one has a molecular weight of 254.25 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-nitrophenyl)-3-pyridin-2-ylprop-2-en-1-one is sourced from PubChem (CID 44591969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).