4,4-dimethyl-1-(3-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-one

C15H16N4O3 — CID 2817394

IUPAC4,4-dimethyl-1-(3-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-one
SMILESCC(C)(C)C(=O)C(=Cc1cccc([N+](=O)[O-])c1)n1cncn1
InChIInChI=1S/C15H16N4O3/c1-15(2,3)14(20)13(18-10-16-9-17-18)8-11-5-4-6-12(7-11)19(21)22/h4-10H,1-3H3
InChIKeyVKSOIYNNOFGGES-UHFFFAOYSA-N
MW300.32 g/mol
LogP2.80
Rot. Bonds4

About 4,4-dimethyl-1-(3-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-one

4,4-dimethyl-1-(3-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-one (PubChem CID 2817394) has the molecular formula C15H16N4O3 and a molecular weight of 300.32 g/mol. Its IUPAC name is 4,4-dimethyl-1-(3-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-one.

Molecular Properties

Compound Name4,4-dimethyl-1-(3-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-one
PubChem CID2817394
Molecular FormulaC15H16N4O3
Molecular Weight300.32 g/mol
Exact Mass300.12
IUPAC Name4,4-dimethyl-1-(3-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-one
SMILESCC(C)(C)C(=O)C(=Cc1cccc([N+](=O)[O-])c1)n1cncn1
InChIInChI=1S/C15H16N4O3/c1-15(2,3)14(20)13(18-10-16-9-17-18)8-11-5-4-6-12(7-11)19(21)22/h4-10H,1-3H3
InChIKeyVKSOIYNNOFGGES-UHFFFAOYSA-N
XLogP2.80
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 4,4-dimethyl-1-(3-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-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)-N-methyl-3-(3-nitrophenyl)-2-(1,2,4-triazol-1-yl)prop-2-enamide
CID 171107622
5-methyl-1-(3-nitrophenyl)-2-(1,2,4-triazol-1-yl)hex-1-en-3-one
CID 3114842
1-[(E)-6-(3-nitrophenyl)hex-5-enyl]-1,2,4-triazole
CID 10492403
1-[(Z)-2-iodoprop-1-enyl]-3-nitrobenzene
CID 11822354
(Z)-1-(1-methylpiperidin-4-yl)-3-(3-nitrophenyl)-2-pyrazol-1-ylprop-2-en-1-one
CID 168937962
1-(3-nitrophenyl)prop-1-en-2-yl acetate
CID 131853460
(Z)-2-methyl-3-(3-nitrophenyl)prop-2-enenitrile
CID 102180856
N-methyl-1-(3-nitrophenyl)methanimine oxide
CID 4640980
(Z)-1-(diethylamino)-2-(3-nitrophenyl)ethenol
CID 139242791
4-(3-nitrophenyl)-3-pyrimidin-2-ylbut-3-en-2-one
CID 54092816
(E)-3-methyl-4-(3-nitrophenyl)but-3-en-2-ol
CID 103091267
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-(3-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-one?
The IUPAC name of 4,4-dimethyl-1-(3-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-one (CID 2817394) is 4,4-dimethyl-1-(3-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-one.
What is the SMILES notation for 4,4-dimethyl-1-(3-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-one?
The canonical SMILES for 4,4-dimethyl-1-(3-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-one is CC(C)(C)C(=O)C(=Cc1cccc([N+](=O)[O-])c1)n1cncn1.
What is the InChIKey of 4,4-dimethyl-1-(3-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-one?
The InChIKey is VKSOIYNNOFGGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3/c1-15(2,3)14(20)13(18-10-16-9-17-18)8-11-5-4-6-12(7-11)19(21)22/h4-10H,1-3H3.
What are the key properties of 4,4-dimethyl-1-(3-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-one?
4,4-dimethyl-1-(3-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-one has a molecular weight of 300.32 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-(3-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-one is sourced from PubChem (CID 2817394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).