1-(4-hydroxy-3-nitrophenyl)-3-(2-methyl-3-pyridinyl)prop-2-en-1-one

C15H12N2O4 — CID 126817861

IUPAC1-(4-hydroxy-3-nitrophenyl)-3-(2-methyl-3-pyridinyl)prop-2-en-1-one
SMILESCc1ncccc1C=CC(=O)c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C15H12N2O4/c1-10-11(3-2-8-16-10)4-6-14(18)12-5-7-15(19)13(9-12)17(20)21/h2-9,19H,1H3
InChIKeyPUYYKPRFDCXYCM-UHFFFAOYSA-N
MW284.27 g/mol
LogP2.90
Rot. Bonds4

About 1-(4-hydroxy-3-nitrophenyl)-3-(2-methyl-3-pyridinyl)prop-2-en-1-one

1-(4-hydroxy-3-nitrophenyl)-3-(2-methyl-3-pyridinyl)prop-2-en-1-one (PubChem CID 126817861) has the molecular formula C15H12N2O4 and a molecular weight of 284.27 g/mol. Its IUPAC name is 1-(4-hydroxy-3-nitrophenyl)-3-(2-methyl-3-pyridinyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-hydroxy-3-nitrophenyl)-3-(2-methyl-3-pyridinyl)prop-2-en-1-one
PubChem CID126817861
Molecular FormulaC15H12N2O4
Molecular Weight284.27 g/mol
Exact Mass284.08
IUPAC Name1-(4-hydroxy-3-nitrophenyl)-3-(2-methyl-3-pyridinyl)prop-2-en-1-one
SMILESCc1ncccc1C=CC(=O)c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C15H12N2O4/c1-10-11(3-2-8-16-10)4-6-14(18)12-5-7-15(19)13(9-12)17(20)21/h2-9,19H,1H3
InChIKeyPUYYKPRFDCXYCM-UHFFFAOYSA-N
XLogP2.90
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 52.90
H-Bond Donors ≤ 51
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'}

Analyze 1-(4-hydroxy-3-nitrophenyl)-3-(2-methyl-3-pyridinyl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-3-(2-nitrophenyl)-1-pyridin-2-ylprop-2-en-1-one
CID 99927331
(E)-3-(4-hydroxy-3-nitrophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 6214615
3-(4-hydroxy-3-nitrophenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 78574200
1-(4-bromophenyl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 4811006
(E)-1,3-bis(4-methyl-3-nitrophenyl)prop-2-en-1-one
CID 8860351
1-(4-methyl-3-nitrophenyl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one
CID 3977798
1-(4-bromophenyl)-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one
CID 4815851
(E)-1-(4-methyl-1,3-thiazol-5-yl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 46428352
(E)-3-(2-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 6214037
(E)-1-(4-methyl-3-nitrophenyl)-3-(3-methylphenyl)prop-2-en-1-one
CID 6038542
3-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]-1-(4-methoxy-3-nitrophenyl)prop-2-en-1-one
CID 123868019
3-(2-hydroxy-3-nitrophenyl)-1-phenylprop-2-en-1-one
CID 71324009

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-3-nitrophenyl)-3-(2-methyl-3-pyridinyl)prop-2-en-1-one?
The IUPAC name of 1-(4-hydroxy-3-nitrophenyl)-3-(2-methyl-3-pyridinyl)prop-2-en-1-one (CID 126817861) is 1-(4-hydroxy-3-nitrophenyl)-3-(2-methyl-3-pyridinyl)prop-2-en-1-one.
What is the SMILES notation for 1-(4-hydroxy-3-nitrophenyl)-3-(2-methyl-3-pyridinyl)prop-2-en-1-one?
The canonical SMILES for 1-(4-hydroxy-3-nitrophenyl)-3-(2-methyl-3-pyridinyl)prop-2-en-1-one is Cc1ncccc1C=CC(=O)c1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-hydroxy-3-nitrophenyl)-3-(2-methyl-3-pyridinyl)prop-2-en-1-one?
The InChIKey is PUYYKPRFDCXYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O4/c1-10-11(3-2-8-16-10)4-6-14(18)12-5-7-15(19)13(9-12)17(20)21/h2-9,19H,1H3.
What are the key properties of 1-(4-hydroxy-3-nitrophenyl)-3-(2-methyl-3-pyridinyl)prop-2-en-1-one?
1-(4-hydroxy-3-nitrophenyl)-3-(2-methyl-3-pyridinyl)prop-2-en-1-one has a molecular weight of 284.27 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-3-nitrophenyl)-3-(2-methyl-3-pyridinyl)prop-2-en-1-one is sourced from PubChem (CID 126817861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).