N-(1-amino-1-oxopent-4-yn-2-yl)-4-methyl-3-nitrobenzamide

C13H13N3O4 — CID 71908953

IUPACN-(1-amino-1-oxopent-4-yn-2-yl)-4-methyl-3-nitrobenzamide
SMILESC#CCC(NC(=O)c1ccc(C)c([N+](=O)[O-])c1)C(N)=O
InChIInChI=1S/C13H13N3O4/c1-3-4-10(12(14)17)15-13(18)9-6-5-8(2)11(7-9)16(19)20/h1,5-7,10H,4H2,2H3,(H2,14,17)(H,15,18)
InChIKeyYPIOEXBJMBOYFH-UHFFFAOYSA-N
MW275.26 g/mol
LogP0.51
Rot. Bonds5

About N-(1-amino-1-oxopent-4-yn-2-yl)-4-methyl-3-nitrobenzamide

N-(1-amino-1-oxopent-4-yn-2-yl)-4-methyl-3-nitrobenzamide (PubChem CID 71908953) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is N-(1-amino-1-oxopent-4-yn-2-yl)-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(1-amino-1-oxopent-4-yn-2-yl)-4-methyl-3-nitrobenzamide
PubChem CID71908953
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC NameN-(1-amino-1-oxopent-4-yn-2-yl)-4-methyl-3-nitrobenzamide
SMILESC#CCC(NC(=O)c1ccc(C)c([N+](=O)[O-])c1)C(N)=O
InChIInChI=1S/C13H13N3O4/c1-3-4-10(12(14)17)15-13(18)9-6-5-8(2)11(7-9)16(19)20/h1,5-7,10H,4H2,2H3,(H2,14,17)(H,15,18)
InChIKeyYPIOEXBJMBOYFH-UHFFFAOYSA-N
XLogP0.51
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

methyl 3-hydroxy-2-[(4-methyl-3-nitrobenzoyl)amino]propanoate
CID 43405847
N-(1-bromopropan-2-yl)-4-methyl-3-nitrobenzamide
CID 114310486
N-(1-chloropropan-2-yl)-4-methyl-3-nitrobenzamide
CID 114299444
N-(1-hydroxybutan-2-yl)-4-methyl-3-nitrobenzamide
CID 43390382
N-(1-hydroxy-3-methylbutan-2-yl)-4-methyl-3-nitrobenzamide
CID 79252457
N-(5-chloropentan-2-yl)-4-methyl-3-nitrobenzamide
CID 113273558
N-[(1S)-1-(2,4-dimethylphenyl)propyl]-4-methyl-3-nitrobenzamide
CID 99997817
N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-4-methyl-3-nitrobenzamide
CID 94843364
ethane;4-methyl-3-nitrobenzamide
CID 143806264
4-methyl-3-nitro-N-propylbenzamide
CID 2057629
N-(3-chloropropyl)-4-methyl-3-nitrobenzamide
CID 3422807
N-(1-bromo-2-methylpropan-2-yl)-4-methyl-3-nitrobenzamide
CID 113274084

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-oxopent-4-yn-2-yl)-4-methyl-3-nitrobenzamide?
The IUPAC name of N-(1-amino-1-oxopent-4-yn-2-yl)-4-methyl-3-nitrobenzamide (CID 71908953) is N-(1-amino-1-oxopent-4-yn-2-yl)-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-(1-amino-1-oxopent-4-yn-2-yl)-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-(1-amino-1-oxopent-4-yn-2-yl)-4-methyl-3-nitrobenzamide is C#CCC(NC(=O)c1ccc(C)c([N+](=O)[O-])c1)C(N)=O.
What is the InChIKey of N-(1-amino-1-oxopent-4-yn-2-yl)-4-methyl-3-nitrobenzamide?
The InChIKey is YPIOEXBJMBOYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c1-3-4-10(12(14)17)15-13(18)9-6-5-8(2)11(7-9)16(19)20/h1,5-7,10H,4H2,2H3,(H2,14,17)(H,15,18).
What are the key properties of N-(1-amino-1-oxopent-4-yn-2-yl)-4-methyl-3-nitrobenzamide?
N-(1-amino-1-oxopent-4-yn-2-yl)-4-methyl-3-nitrobenzamide has a molecular weight of 275.26 g/mol, XLogP of 0.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-oxopent-4-yn-2-yl)-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 71908953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).