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

C12H13N3O3 — CID 131886609

IUPAC3-(2-ethylidenehydrazinyl)-2-methyl-1-(4-nitrophenyl)prop-2-en-1-one
SMILESCC=NNC=C(C)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H13N3O3/c1-3-13-14-8-9(2)12(16)10-4-6-11(7-5-10)15(17)18/h3-8,14H,1-2H3
InChIKeyUXKKFZANSNCAQE-UHFFFAOYSA-N
MW247.25 g/mol
LogP2.28
Rot. Bonds5

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

3-(2-ethylidenehydrazinyl)-2-methyl-1-(4-nitrophenyl)prop-2-en-1-one (PubChem CID 131886609) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 3-(2-ethylidenehydrazinyl)-2-methyl-1-(4-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(2-ethylidenehydrazinyl)-2-methyl-1-(4-nitrophenyl)prop-2-en-1-one
PubChem CID131886609
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name3-(2-ethylidenehydrazinyl)-2-methyl-1-(4-nitrophenyl)prop-2-en-1-one
SMILESCC=NNC=C(C)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H13N3O3/c1-3-13-14-8-9(2)12(16)10-4-6-11(7-5-10)15(17)18/h3-8,14H,1-2H3
InChIKeyUXKKFZANSNCAQE-UHFFFAOYSA-N
XLogP2.28
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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

(Z)-3-bromo-3-(4-nitrophenyl)prop-2-enoate
CID 6931856
ethane;1-(4-nitrophenyl)ethanone
CID 172597016
2-hydroxyimino-1-[4-(4-nitrophenyl)phenyl]propan-1-one
CID 142723020
N,N'-bis[1-(4-nitrophenyl)ethylideneamino]nonanediamide
CID 4631339
N,N'-bis[1-(4-nitrophenyl)ethylideneamino]decanediamide
CID 4631654
methyl 4-(4-nitrobenzoyl)benzoate
CID 596153
[(Z)-3-(4-nitrobenzoyl)-4-oxopent-2-en-2-yl] 4-nitrobenzoate
CID 21160620
1-(4-nitrophenyl)-3-[4-(2-oxo-2-phenylacetyl)phenyl]urea
CID 3126804
methyl 4-[[(4-nitrophenyl)hydrazinylidene]methyl]benzoate
CID 74861828
N-[1-(4-bromophenyl)ethylideneamino]-4-nitroaniline
CID 607339
[(Z)-1-(dimethylamino)-3-(4-nitrophenyl)-3-oxoprop-1-en-2-yl] acetate
CID 164685832
1-[(Z)-1,2-dibromo-2-(4-nitrophenyl)ethenyl]-4-nitrobenzene
CID 10387830

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylidenehydrazinyl)-2-methyl-1-(4-nitrophenyl)prop-2-en-1-one?
The IUPAC name of 3-(2-ethylidenehydrazinyl)-2-methyl-1-(4-nitrophenyl)prop-2-en-1-one (CID 131886609) is 3-(2-ethylidenehydrazinyl)-2-methyl-1-(4-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(2-ethylidenehydrazinyl)-2-methyl-1-(4-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for 3-(2-ethylidenehydrazinyl)-2-methyl-1-(4-nitrophenyl)prop-2-en-1-one is CC=NNC=C(C)C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-(2-ethylidenehydrazinyl)-2-methyl-1-(4-nitrophenyl)prop-2-en-1-one?
The InChIKey is UXKKFZANSNCAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-3-13-14-8-9(2)12(16)10-4-6-11(7-5-10)15(17)18/h3-8,14H,1-2H3.
What are the key properties of 3-(2-ethylidenehydrazinyl)-2-methyl-1-(4-nitrophenyl)prop-2-en-1-one?
3-(2-ethylidenehydrazinyl)-2-methyl-1-(4-nitrophenyl)prop-2-en-1-one has a molecular weight of 247.25 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylidenehydrazinyl)-2-methyl-1-(4-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 131886609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).