3-methyl-4-nitro-N-pent-1-yn-3-ylbenzamide

C13H14N2O3 — CID 103579207

IUPAC3-methyl-4-nitro-N-pent-1-yn-3-ylbenzamide
SMILESC#CC(CC)NC(=O)c1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C13H14N2O3/c1-4-11(5-2)14-13(16)10-6-7-12(15(17)18)9(3)8-10/h1,6-8,11H,5H2,2-3H3,(H,14,16)
InChIKeyHBURUWFKSIKXST-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.04
Rot. Bonds4

About 3-methyl-4-nitro-N-pent-1-yn-3-ylbenzamide

3-methyl-4-nitro-N-pent-1-yn-3-ylbenzamide (PubChem CID 103579207) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 3-methyl-4-nitro-N-pent-1-yn-3-ylbenzamide.

Molecular Properties

Compound Name3-methyl-4-nitro-N-pent-1-yn-3-ylbenzamide
PubChem CID103579207
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name3-methyl-4-nitro-N-pent-1-yn-3-ylbenzamide
SMILESC#CC(CC)NC(=O)c1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C13H14N2O3/c1-4-11(5-2)14-13(16)10-6-7-12(15(17)18)9(3)8-10/h1,6-8,11H,5H2,2-3H3,(H,14,16)
InChIKeyHBURUWFKSIKXST-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-chlorobutan-2-yl)-3-methyl-4-nitrobenzamide
CID 113271149
N-(1-aminobutan-2-yl)-3-methyl-4-nitrobenzamide
CID 65193829
N-(3-ethylpent-1-yn-3-yl)-3-methyl-4-nitrobenzamide
CID 18165891
3-methyl-4-nitro-N-[(2R)-pentan-2-yl]benzamide
CID 873806
N-heptan-2-yl-3-methyl-4-nitrobenzamide
CID 3452244
N-[(3R)-hex-1-yn-3-yl]-3-methoxy-4-nitrobenzamide
CID 124680961
3-methyl-4-nitro-N-octan-2-ylbenzamide
CID 43020760
N-methyl-4-nitro-3-(pent-1-yn-3-ylamino)benzamide
CID 106231377
methyl 3-hydroxy-2-[(3-methyl-4-nitrobenzoyl)amino]propanoate
CID 43405679
methyl (2S)-3-hydroxy-2-[(3-methyl-4-nitrobenzoyl)amino]propanoate
CID 67549024
3-fluoro-N-hex-5-yn-3-yl-4-nitrobenzamide
CID 113241245
N-(1-hydroxybutan-2-yl)-4-methyl-3-nitrobenzamide
CID 43390382

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-nitro-N-pent-1-yn-3-ylbenzamide?
The IUPAC name of 3-methyl-4-nitro-N-pent-1-yn-3-ylbenzamide (CID 103579207) is 3-methyl-4-nitro-N-pent-1-yn-3-ylbenzamide.
What is the SMILES notation for 3-methyl-4-nitro-N-pent-1-yn-3-ylbenzamide?
The canonical SMILES for 3-methyl-4-nitro-N-pent-1-yn-3-ylbenzamide is C#CC(CC)NC(=O)c1ccc([N+](=O)[O-])c(C)c1.
What is the InChIKey of 3-methyl-4-nitro-N-pent-1-yn-3-ylbenzamide?
The InChIKey is HBURUWFKSIKXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-4-11(5-2)14-13(16)10-6-7-12(15(17)18)9(3)8-10/h1,6-8,11H,5H2,2-3H3,(H,14,16).
What are the key properties of 3-methyl-4-nitro-N-pent-1-yn-3-ylbenzamide?
3-methyl-4-nitro-N-pent-1-yn-3-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-4-nitro-N-pent-1-yn-3-ylbenzamide is sourced from PubChem (CID 103579207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).