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

C13H14N2O3 — CID 115661769

IUPAC5-methyl-2-nitro-N-pent-4-yn-2-ylbenzamide
SMILESC#CCC(C)NC(=O)c1cc(C)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H14N2O3/c1-4-5-10(3)14-13(16)11-8-9(2)6-7-12(11)15(17)18/h1,6-8,10H,5H2,2-3H3,(H,14,16)
InChIKeyIRTBOKBXGONYOY-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.04
Rot. Bonds4

About 5-methyl-2-nitro-N-pent-4-yn-2-ylbenzamide

5-methyl-2-nitro-N-pent-4-yn-2-ylbenzamide (PubChem CID 115661769) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 5-methyl-2-nitro-N-pent-4-yn-2-ylbenzamide.

Molecular Properties

Compound Name5-methyl-2-nitro-N-pent-4-yn-2-ylbenzamide
PubChem CID115661769
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name5-methyl-2-nitro-N-pent-4-yn-2-ylbenzamide
SMILESC#CCC(C)NC(=O)c1cc(C)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H14N2O3/c1-4-5-10(3)14-13(16)11-8-9(2)6-7-12(11)15(17)18/h1,6-8,10H,5H2,2-3H3,(H,14,16)
InChIKeyIRTBOKBXGONYOY-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-[(2R)-1-hydroxypropan-2-yl]-5-methyl-2-nitrobenzamide
CID 79027526
N-(5-chloropentan-2-yl)-5-methyl-2-nitrobenzamide
CID 114305846
3-methyl-2-nitro-N-pent-4-yn-2-ylbenzamide
CID 113245297
3-methyl-2-[(5-methyl-2-nitrobenzoyl)amino]pentanoic acid
CID 65461208
4-methyl-2-nitro-N-pent-4-yn-2-ylaniline
CID 115671795
5-methyl-N-(2-methylbutyl)-2-nitrobenzamide
CID 117062719
N-(5-hydroxy-4-methylpentyl)-5-methyl-2-nitrobenzamide
CID 103861556
N-(1-cyanopropan-2-yl)-2-nitrobenzamide
CID 62090619
N-(2,2-dimethoxyethyl)-5-methyl-2-nitrobenzamide
CID 65461021
N-[(2S)-1-aminopropan-2-yl]-5-fluoro-2-nitrobenzamide
CID 120505682
N-(1-chloropropan-2-yl)-5-fluoro-2-nitrobenzamide
CID 114299406
5-chloro-N-(4-methylsulfanylbutan-2-yl)-2-nitrobenzamide
CID 115636168

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-nitro-N-pent-4-yn-2-ylbenzamide?
The IUPAC name of 5-methyl-2-nitro-N-pent-4-yn-2-ylbenzamide (CID 115661769) is 5-methyl-2-nitro-N-pent-4-yn-2-ylbenzamide.
What is the SMILES notation for 5-methyl-2-nitro-N-pent-4-yn-2-ylbenzamide?
The canonical SMILES for 5-methyl-2-nitro-N-pent-4-yn-2-ylbenzamide is C#CCC(C)NC(=O)c1cc(C)ccc1[N+](=O)[O-].
What is the InChIKey of 5-methyl-2-nitro-N-pent-4-yn-2-ylbenzamide?
The InChIKey is IRTBOKBXGONYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-4-5-10(3)14-13(16)11-8-9(2)6-7-12(11)15(17)18/h1,6-8,10H,5H2,2-3H3,(H,14,16).
What are the key properties of 5-methyl-2-nitro-N-pent-4-yn-2-ylbenzamide?
5-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 5-methyl-2-nitro-N-pent-4-yn-2-ylbenzamide is sourced from PubChem (CID 115661769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).