3-methyl-2-nitro-N-pent-4-yn-2-ylbenzamide

C13H14N2O3 — CID 113245297

IUPAC3-methyl-2-nitro-N-pent-4-yn-2-ylbenzamide
SMILESC#CCC(C)NC(=O)c1cccc(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H14N2O3/c1-4-6-10(3)14-13(16)11-8-5-7-9(2)12(11)15(17)18/h1,5,7-8,10H,6H2,2-3H3,(H,14,16)
InChIKeyLZCZXGDEYXPYJM-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.04
Rot. Bonds4

About 3-methyl-2-nitro-N-pent-4-yn-2-ylbenzamide

3-methyl-2-nitro-N-pent-4-yn-2-ylbenzamide (PubChem CID 113245297) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 3-methyl-2-nitro-N-pent-4-yn-2-ylbenzamide.

Molecular Properties

Compound Name3-methyl-2-nitro-N-pent-4-yn-2-ylbenzamide
PubChem CID113245297
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name3-methyl-2-nitro-N-pent-4-yn-2-ylbenzamide
SMILESC#CCC(C)NC(=O)c1cccc(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H14N2O3/c1-4-6-10(3)14-13(16)11-8-5-7-9(2)12(11)15(17)18/h1,5,7-8,10H,6H2,2-3H3,(H,14,16)
InChIKeyLZCZXGDEYXPYJM-UHFFFAOYSA-N
XLogP2.04
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.04
H-Bond Donors ≤ 51
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1-chloropropan-2-yl)-3-methyl-2-nitrobenzamide
CID 114299682
N-[(2S)-1-aminopropan-2-yl]-3-methyl-2-nitrobenzamide
CID 120507141
N-(1-hydroxy-4-methylpentan-3-yl)-3-methyl-2-nitrobenzamide
CID 103750772
5-methyl-2-nitro-N-pent-4-yn-2-ylbenzamide
CID 115661769
N-(1-hydroxy-3-methylbutan-2-yl)-3-methyl-2-nitrobenzamide
CID 79251985
3-methyl-N-[2-(methylamino)propyl]-2-nitrobenzamide;hydrochloride
CID 120828085
N-(1-cyanopropyl)-3-methyl-2-nitrobenzamide
CID 61118874
2-[(3-methyl-2-nitrobenzoyl)amino]butanedioic acid
CID 78910203
3-methyl-2-nitro-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide
CID 86992604
N-(4-hydroxy-2-methylbutyl)-3-methyl-2-nitrobenzamide
CID 66108848
N-(1-aminohexan-2-yl)-3-methyl-2-nitrobenzamide
CID 80696935
3-methyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-2-nitrobenzamide
CID 55662809

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-nitro-N-pent-4-yn-2-ylbenzamide?
The IUPAC name of 3-methyl-2-nitro-N-pent-4-yn-2-ylbenzamide (CID 113245297) is 3-methyl-2-nitro-N-pent-4-yn-2-ylbenzamide.
What is the SMILES notation for 3-methyl-2-nitro-N-pent-4-yn-2-ylbenzamide?
The canonical SMILES for 3-methyl-2-nitro-N-pent-4-yn-2-ylbenzamide is C#CCC(C)NC(=O)c1cccc(C)c1[N+](=O)[O-].
What is the InChIKey of 3-methyl-2-nitro-N-pent-4-yn-2-ylbenzamide?
The InChIKey is LZCZXGDEYXPYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-4-6-10(3)14-13(16)11-8-5-7-9(2)12(11)15(17)18/h1,5,7-8,10H,6H2,2-3H3,(H,14,16).
What are the key properties of 3-methyl-2-nitro-N-pent-4-yn-2-ylbenzamide?
3-methyl-2-nitro-N-pent-4-yn-2-ylbenzamide has a molecular weight of 246.27 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-nitro-N-pent-4-yn-2-ylbenzamide is sourced from PubChem (CID 113245297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).