N-[2-(cyclohexen-1-yl)ethyl]-4-methyl-3,5-dinitrobenzamide

C16H19N3O5 — CID 17385459

IUPACN-[2-(cyclohexen-1-yl)ethyl]-4-methyl-3,5-dinitrobenzamide
SMILESCc1c([N+](=O)[O-])cc(C(=O)NCCC2=CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H19N3O5/c1-11-14(18(21)22)9-13(10-15(11)19(23)24)16(20)17-8-7-12-5-3-2-4-6-12/h5,9-10H,2-4,6-8H2,1H3,(H,17,20)
InChIKeyXKDDNBZOPPAOJO-UHFFFAOYSA-N
MW333.34 g/mol
LogP3.43
Rot. Bonds6

About N-[2-(cyclohexen-1-yl)ethyl]-4-methyl-3,5-dinitrobenzamide

N-[2-(cyclohexen-1-yl)ethyl]-4-methyl-3,5-dinitrobenzamide (PubChem CID 17385459) has the molecular formula C16H19N3O5 and a molecular weight of 333.34 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-4-methyl-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-4-methyl-3,5-dinitrobenzamide
PubChem CID17385459
Molecular FormulaC16H19N3O5
Molecular Weight333.34 g/mol
Exact Mass333.13
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-4-methyl-3,5-dinitrobenzamide
SMILESCc1c([N+](=O)[O-])cc(C(=O)NCCC2=CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H19N3O5/c1-11-14(18(21)22)9-13(10-15(11)19(23)24)16(20)17-8-7-12-5-3-2-4-6-12/h5,9-10H,2-4,6-8H2,1H3,(H,17,20)
InChIKeyXKDDNBZOPPAOJO-UHFFFAOYSA-N
XLogP3.43
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

ethyl 2-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-nitrophenyl]sulfanylacetate
CID 4077220
N-[2-(cyclohexen-1-yl)ethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 24981900
N-[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropyl]-4-nitrobenzamide
CID 24980436
N-[2-(cyclohexen-1-yl)ethyl]-2-(2,4-dimethyl-5-nitroanilino)acetamide
CID 112770379
3-N,5-N-bis[2-(cyclohexen-1-yl)ethyl]pyridine-3,5-dicarboxamide
CID 109103293
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7650631
4-acetamido-N-[2-(cyclohexen-1-yl)ethyl]benzamide
CID 27666318
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate
CID 4840788
3-amino-N-[2-(cyclopenten-1-yl)ethyl]-5-methylsulfonylbenzamide
CID 106163893
1-N-[2-(cyclohexen-1-yl)ethyl]-3-N-[2-(dimethylamino)ethyl]benzene-1,3-dicarboxamide
CID 109052412
N-[2-(cyclohexen-1-yl)ethyl]-3-(dimethylsulfamoyl)-4-methylbenzamide
CID 110295859
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7379085

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-4-methyl-3,5-dinitrobenzamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-4-methyl-3,5-dinitrobenzamide (CID 17385459) is N-[2-(cyclohexen-1-yl)ethyl]-4-methyl-3,5-dinitrobenzamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-4-methyl-3,5-dinitrobenzamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-4-methyl-3,5-dinitrobenzamide is Cc1c([N+](=O)[O-])cc(C(=O)NCCC2=CCCCC2)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-4-methyl-3,5-dinitrobenzamide?
The InChIKey is XKDDNBZOPPAOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O5/c1-11-14(18(21)22)9-13(10-15(11)19(23)24)16(20)17-8-7-12-5-3-2-4-6-12/h5,9-10H,2-4,6-8H2,1H3,(H,17,20).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-4-methyl-3,5-dinitrobenzamide?
N-[2-(cyclohexen-1-yl)ethyl]-4-methyl-3,5-dinitrobenzamide has a molecular weight of 333.34 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-4-methyl-3,5-dinitrobenzamide is sourced from PubChem (CID 17385459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).