(2Z)-2-(4,4-dimethylpyrrolidin-2-ylidene)-1-(4-nitrophenyl)ethanone

C14H16N2O3 — CID 10848916

IUPAC(2Z)-2-(4,4-dimethylpyrrolidin-2-ylidene)-1-(4-nitrophenyl)ethanone
SMILESCC1(C)CN/C(=C\C(=O)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C14H16N2O3/c1-14(2)8-11(15-9-14)7-13(17)10-3-5-12(6-4-10)16(18)19/h3-7,15H,8-9H2,1-2H3/b11-7-
InChIKeyQVTQOKMMUXRMRF-XFFZJAGNSA-N
MW260.29 g/mol
LogP2.68
Rot. Bonds3

About (2Z)-2-(4,4-dimethylpyrrolidin-2-ylidene)-1-(4-nitrophenyl)ethanone

(2Z)-2-(4,4-dimethylpyrrolidin-2-ylidene)-1-(4-nitrophenyl)ethanone (PubChem CID 10848916) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is (2Z)-2-(4,4-dimethylpyrrolidin-2-ylidene)-1-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name(2Z)-2-(4,4-dimethylpyrrolidin-2-ylidene)-1-(4-nitrophenyl)ethanone
PubChem CID10848916
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name(2Z)-2-(4,4-dimethylpyrrolidin-2-ylidene)-1-(4-nitrophenyl)ethanone
SMILESCC1(C)CN/C(=C\C(=O)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C14H16N2O3/c1-14(2)8-11(15-9-14)7-13(17)10-3-5-12(6-4-10)16(18)19/h3-7,15H,8-9H2,1-2H3/b11-7-
InChIKeyQVTQOKMMUXRMRF-XFFZJAGNSA-N
XLogP2.68
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.68
H-Bond Donors ≤ 51
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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Related Compounds

(2E)-2-(1-hydroxy-4,4,5,5-tetramethylimidazolidin-2-ylidene)-1-(4-nitrophenyl)ethanone
CID 15503276
2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-(4-nitrophenyl)ethanone
CID 69215713
5,5-dimethyl-2-(4-nitrobenzoyl)cyclohexane-1,3-dione
CID 788372
(2Z)-2-(dimethylhydrazinylidene)-1-(4-nitrophenyl)ethanone
CID 6433899
methyl (E)-4-(4-nitrophenyl)-4-oxobut-2-enoate
CID 50998306
ethane;1-(4-nitrophenyl)ethanone
CID 172597016
(E)-1-(4-nitrophenyl)-3-(trifluoromethyl)pent-2-en-1-one
CID 170561816
(E)-4-methyl-4-nitro-1-(4-nitrophenyl)pent-2-en-1-one
CID 134985027
4-nitrobenzoic acid;trimethylsilane
CID 175438853
N-(azetidin-3-yl)-N-methyl-4-nitrobenzamide
CID 66185464
(Z)-3-(4-nitroanilino)-1-(4-nitrophenyl)prop-2-en-1-one
CID 164677849
4-nitrobenzoate;vanadium
CID 172712620

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(4,4-dimethylpyrrolidin-2-ylidene)-1-(4-nitrophenyl)ethanone?
The IUPAC name of (2Z)-2-(4,4-dimethylpyrrolidin-2-ylidene)-1-(4-nitrophenyl)ethanone (CID 10848916) is (2Z)-2-(4,4-dimethylpyrrolidin-2-ylidene)-1-(4-nitrophenyl)ethanone.
What is the SMILES notation for (2Z)-2-(4,4-dimethylpyrrolidin-2-ylidene)-1-(4-nitrophenyl)ethanone?
The canonical SMILES for (2Z)-2-(4,4-dimethylpyrrolidin-2-ylidene)-1-(4-nitrophenyl)ethanone is CC1(C)CN/C(=C\C(=O)c2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of (2Z)-2-(4,4-dimethylpyrrolidin-2-ylidene)-1-(4-nitrophenyl)ethanone?
The InChIKey is QVTQOKMMUXRMRF-XFFZJAGNSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-14(2)8-11(15-9-14)7-13(17)10-3-5-12(6-4-10)16(18)19/h3-7,15H,8-9H2,1-2H3/b11-7-.
What are the key properties of (2Z)-2-(4,4-dimethylpyrrolidin-2-ylidene)-1-(4-nitrophenyl)ethanone?
(2Z)-2-(4,4-dimethylpyrrolidin-2-ylidene)-1-(4-nitrophenyl)ethanone has a molecular weight of 260.29 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(4,4-dimethylpyrrolidin-2-ylidene)-1-(4-nitrophenyl)ethanone is sourced from PubChem (CID 10848916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).