N,N-diethyl-3-(3-nitrophenyl)prop-2-enamide

C13H16N2O3 — CID 692295

IUPACN,N-diethyl-3-(3-nitrophenyl)prop-2-enamide
SMILESCCN(CC)C(=O)C=Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O3/c1-3-14(4-2)13(16)9-8-11-6-5-7-12(10-11)15(17)18/h5-10H,3-4H2,1-2H3
InChIKeyXLQFDLSLWOWCAJ-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.48
Rot. Bonds5

About N,N-diethyl-3-(3-nitrophenyl)prop-2-enamide

N,N-diethyl-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 692295) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is N,N-diethyl-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound NameN,N-diethyl-3-(3-nitrophenyl)prop-2-enamide
PubChem CID692295
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC NameN,N-diethyl-3-(3-nitrophenyl)prop-2-enamide
SMILESCCN(CC)C(=O)C=Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O3/c1-3-14(4-2)13(16)9-8-11-6-5-7-12(10-11)15(17)18/h5-10H,3-4H2,1-2H3
InChIKeyXLQFDLSLWOWCAJ-UHFFFAOYSA-N
XLogP2.48
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-N,N-bis[(2S)-butan-2-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 5415778
N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-3-(3-nitrophenyl)prop-2-enamide
CID 4780869
(Z)-1-(diethylamino)-2-(3-nitrophenyl)ethenol
CID 139242791
(E)-3-(3-aminophenyl)-N,N-diethylprop-2-enamide
CID 39243869
N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-3-(3-nitrophenyl)prop-2-enamide
CID 55725992
3-(3-nitrophenyl)prop-2-enamide
CID 692292
(E)-3-(3-nitrophenyl)-N-[(2R)-pentan-2-yl]prop-2-enamide
CID 2209794
(E)-N-methyl-N-[(2-methylphenyl)methyl]-3-(3-nitrophenyl)prop-2-enamide
CID 34941873
(E)-N-(cyclopropylmethyl)-3-(3-nitrophenyl)-N-prop-2-ynylprop-2-enamide
CID 115532769
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
(E)-N-(1,3-benzothiazol-2-yl)-N-ethyl-3-(3-nitrophenyl)prop-2-enamide
CID 18193244
(Z)-N-benzyl-3-(3-nitrophenyl)-N-phenylprop-2-enamide
CID 92896876

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of N,N-diethyl-3-(3-nitrophenyl)prop-2-enamide (CID 692295) is N,N-diethyl-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for N,N-diethyl-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for N,N-diethyl-3-(3-nitrophenyl)prop-2-enamide is CCN(CC)C(=O)C=Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N,N-diethyl-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is XLQFDLSLWOWCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-3-14(4-2)13(16)9-8-11-6-5-7-12(10-11)15(17)18/h5-10H,3-4H2,1-2H3.
What are the key properties of N,N-diethyl-3-(3-nitrophenyl)prop-2-enamide?
N,N-diethyl-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 248.28 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 692295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).