4-(3-nitrophenyl)-3-pyrimidin-2-ylbut-3-en-2-one

C14H11N3O3 — CID 54092816

IUPAC4-(3-nitrophenyl)-3-pyrimidin-2-ylbut-3-en-2-one
SMILESCC(=O)C(=Cc1cccc([N+](=O)[O-])c1)c1ncccn1
InChIInChI=1S/C14H11N3O3/c1-10(18)13(14-15-6-3-7-16-14)9-11-4-2-5-12(8-11)17(19)20/h2-9H,1H3
InChIKeyMVARSYOCGPOCTH-UHFFFAOYSA-N
MW269.26 g/mol
LogP2.51
Rot. Bonds4

About 4-(3-nitrophenyl)-3-pyrimidin-2-ylbut-3-en-2-one

4-(3-nitrophenyl)-3-pyrimidin-2-ylbut-3-en-2-one (PubChem CID 54092816) has the molecular formula C14H11N3O3 and a molecular weight of 269.26 g/mol. Its IUPAC name is 4-(3-nitrophenyl)-3-pyrimidin-2-ylbut-3-en-2-one.

Molecular Properties

Compound Name4-(3-nitrophenyl)-3-pyrimidin-2-ylbut-3-en-2-one
PubChem CID54092816
Molecular FormulaC14H11N3O3
Molecular Weight269.26 g/mol
Exact Mass269.08
IUPAC Name4-(3-nitrophenyl)-3-pyrimidin-2-ylbut-3-en-2-one
SMILESCC(=O)C(=Cc1cccc([N+](=O)[O-])c1)c1ncccn1
InChIInChI=1S/C14H11N3O3/c1-10(18)13(14-15-6-3-7-16-14)9-11-4-2-5-12(8-11)17(19)20/h2-9H,1H3
InChIKeyMVARSYOCGPOCTH-UHFFFAOYSA-N
XLogP2.51
TPSA85.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 52.51
H-Bond Donors ≤ 50
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'}

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Related Compounds

(E)-4-(3-nitrophenyl)-3-quinolin-4-ylbut-3-en-2-one
CID 19107306
1-[(Z)-2-iodoprop-1-enyl]-3-nitrobenzene
CID 11822354
(Z)-3-(1H-indol-2-yl)-4-(3-nitrophenyl)but-3-en-2-one
CID 67850763
1-(3-nitrophenyl)prop-1-en-2-yl acetate
CID 131853460
(Z)-2-methyl-3-(3-nitrophenyl)prop-2-enenitrile
CID 102180856
(Z)-2-(4-methylphenyl)-3-(3-nitrophenyl)prop-2-enoic acid
CID 112721309
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
(2E)-N-(4-nitrophenyl)-2-[(3-nitrophenyl)methylidene]-3-oxobutanamide
CID 7912090
(E)-3-methyl-4-(3-nitrophenyl)but-3-en-2-ol
CID 103091267
(E)-3-(3-nitrophenyl)-2-(4-nitrophenyl)prop-2-enamide
CID 5373272
2-methoxyethyl (2Z)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate
CID 2304792
3-methylsulfonyl-4-(3-nitrophenyl)-2-oxobut-3-enal
CID 88798037

Frequently Asked Questions

What is the IUPAC name of 4-(3-nitrophenyl)-3-pyrimidin-2-ylbut-3-en-2-one?
The IUPAC name of 4-(3-nitrophenyl)-3-pyrimidin-2-ylbut-3-en-2-one (CID 54092816) is 4-(3-nitrophenyl)-3-pyrimidin-2-ylbut-3-en-2-one.
What is the SMILES notation for 4-(3-nitrophenyl)-3-pyrimidin-2-ylbut-3-en-2-one?
The canonical SMILES for 4-(3-nitrophenyl)-3-pyrimidin-2-ylbut-3-en-2-one is CC(=O)C(=Cc1cccc([N+](=O)[O-])c1)c1ncccn1.
What is the InChIKey of 4-(3-nitrophenyl)-3-pyrimidin-2-ylbut-3-en-2-one?
The InChIKey is MVARSYOCGPOCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3/c1-10(18)13(14-15-6-3-7-16-14)9-11-4-2-5-12(8-11)17(19)20/h2-9H,1H3.
What are the key properties of 4-(3-nitrophenyl)-3-pyrimidin-2-ylbut-3-en-2-one?
4-(3-nitrophenyl)-3-pyrimidin-2-ylbut-3-en-2-one has a molecular weight of 269.26 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-nitrophenyl)-3-pyrimidin-2-ylbut-3-en-2-one is sourced from PubChem (CID 54092816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).