3-ethenyl-N,N-diethyl-5-nitrobenzamide

C13H16N2O3 — CID 171662742

IUPAC3-ethenyl-N,N-diethyl-5-nitrobenzamide
SMILESC=Cc1cc(C(=O)N(CC)CC)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O3/c1-4-10-7-11(9-12(8-10)15(17)18)13(16)14(5-2)6-3/h4,7-9H,1,5-6H2,2-3H3
InChIKeyYTVNIXMSCUTQCL-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.72
Rot. Bonds5

About 3-ethenyl-N,N-diethyl-5-nitrobenzamide

3-ethenyl-N,N-diethyl-5-nitrobenzamide (PubChem CID 171662742) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 3-ethenyl-N,N-diethyl-5-nitrobenzamide.

Molecular Properties

Compound Name3-ethenyl-N,N-diethyl-5-nitrobenzamide
PubChem CID171662742
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name3-ethenyl-N,N-diethyl-5-nitrobenzamide
SMILESC=Cc1cc(C(=O)N(CC)CC)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O3/c1-4-10-7-11(9-12(8-10)15(17)18)13(16)14(5-2)6-3/h4,7-9H,1,5-6H2,2-3H3
InChIKeyYTVNIXMSCUTQCL-UHFFFAOYSA-N
XLogP2.72
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 ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-3-nitro-N-prop-2-enylbenzamide
CID 84558938
(3-ethenyl-5-nitrophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 171662748
3-amino-N-ethyl-5-nitro-N-propylbenzamide
CID 143923071
3-chloro-N-ethyl-N-(2-hydroxy-2-methylpropyl)-5-nitrobenzamide
CID 79487406
3-chloro-N-ethyl-5-nitro-N-prop-2-ynylbenzamide
CID 78994399
(3-ethenyl-5-nitrophenyl)-(4-methylpiperidin-1-yl)methanone
CID 171662754
(3-ethenyl-5-nitrophenyl) acetate
CID 118269548
N-ethyl-N-[2-(4-methoxyphenoxy)ethyl]-3,5-dinitrobenzamide;methane
CID 158645536
1-ethenyl-3-iodo-5-nitrobenzene
CID 118269136
1-ethenyl-3-nitro-5-propan-2-ylbenzene
CID 118269518
N-ethyl-4-nitro-N-propylbenzamide
CID 91720925
2-amino-N,N-diethyl-3,5-dinitrobenzamide
CID 2832206

Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-N,N-diethyl-5-nitrobenzamide?
The IUPAC name of 3-ethenyl-N,N-diethyl-5-nitrobenzamide (CID 171662742) is 3-ethenyl-N,N-diethyl-5-nitrobenzamide.
What is the SMILES notation for 3-ethenyl-N,N-diethyl-5-nitrobenzamide?
The canonical SMILES for 3-ethenyl-N,N-diethyl-5-nitrobenzamide is C=Cc1cc(C(=O)N(CC)CC)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-ethenyl-N,N-diethyl-5-nitrobenzamide?
The InChIKey is YTVNIXMSCUTQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-4-10-7-11(9-12(8-10)15(17)18)13(16)14(5-2)6-3/h4,7-9H,1,5-6H2,2-3H3.
What are the key properties of 3-ethenyl-N,N-diethyl-5-nitrobenzamide?
3-ethenyl-N,N-diethyl-5-nitrobenzamide has a molecular weight of 248.28 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-N,N-diethyl-5-nitrobenzamide is sourced from PubChem (CID 171662742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).