N-(4-methylpent-1-yn-3-yl)-2-(4-nitrophenyl)acetamide

C14H16N2O3 — CID 114202473

IUPACN-(4-methylpent-1-yn-3-yl)-2-(4-nitrophenyl)acetamide
SMILESC#CC(NC(=O)Cc1ccc([N+](=O)[O-])cc1)C(C)C
InChIInChI=1S/C14H16N2O3/c1-4-13(10(2)3)15-14(17)9-11-5-7-12(8-6-11)16(18)19/h1,5-8,10,13H,9H2,2-3H3,(H,15,17)
InChIKeyMRZQEKYHNPMUGO-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.91
Rot. Bonds5

About N-(4-methylpent-1-yn-3-yl)-2-(4-nitrophenyl)acetamide

N-(4-methylpent-1-yn-3-yl)-2-(4-nitrophenyl)acetamide (PubChem CID 114202473) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is N-(4-methylpent-1-yn-3-yl)-2-(4-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-(4-methylpent-1-yn-3-yl)-2-(4-nitrophenyl)acetamide
PubChem CID114202473
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC NameN-(4-methylpent-1-yn-3-yl)-2-(4-nitrophenyl)acetamide
SMILESC#CC(NC(=O)Cc1ccc([N+](=O)[O-])cc1)C(C)C
InChIInChI=1S/C14H16N2O3/c1-4-13(10(2)3)15-14(17)9-11-5-7-12(8-6-11)16(18)19/h1,5-8,10,13H,9H2,2-3H3,(H,15,17)
InChIKeyMRZQEKYHNPMUGO-UHFFFAOYSA-N
XLogP1.91
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.91
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-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-(4-nitrophenyl)acetamide
CID 79247463
N-methyl-2-(4-nitrophenyl)acetamide
CID 3389164
N-ethyl-2-[[2-(4-nitrophenyl)acetyl]amino]propanamide
CID 47112942
2-(4-nitrophenyl)-N-(1-phenylethyl)acetamide
CID 2726136
N-[(2R)-2-hydroxypropyl]-2-(4-nitrophenyl)acetamide
CID 83058575
3-hydroxy-1-(4-nitrophenyl)butan-2-one
CID 90923881
(2S)-2-[[2-(4-nitrophenyl)acetyl]amino]butanedioic acid
CID 71404929
(4-nitrophenyl)methyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 78765354
N-(3-hydroxy-2-methylpropyl)-2-(4-nitrophenyl)acetamide
CID 65032219
N-(3-methylpent-1-yn-3-yl)-2-(4-nitrophenyl)acetamide
CID 4303276
potassium 2-(4-nitrophenyl)acetate
CID 15261201
(2S)-2-[[2-(4-nitrophenyl)acetyl]amino]hexanoic acid
CID 107143905

Frequently Asked Questions

What is the IUPAC name of N-(4-methylpent-1-yn-3-yl)-2-(4-nitrophenyl)acetamide?
The IUPAC name of N-(4-methylpent-1-yn-3-yl)-2-(4-nitrophenyl)acetamide (CID 114202473) is N-(4-methylpent-1-yn-3-yl)-2-(4-nitrophenyl)acetamide.
What is the SMILES notation for N-(4-methylpent-1-yn-3-yl)-2-(4-nitrophenyl)acetamide?
The canonical SMILES for N-(4-methylpent-1-yn-3-yl)-2-(4-nitrophenyl)acetamide is C#CC(NC(=O)Cc1ccc([N+](=O)[O-])cc1)C(C)C.
What is the InChIKey of N-(4-methylpent-1-yn-3-yl)-2-(4-nitrophenyl)acetamide?
The InChIKey is MRZQEKYHNPMUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-4-13(10(2)3)15-14(17)9-11-5-7-12(8-6-11)16(18)19/h1,5-8,10,13H,9H2,2-3H3,(H,15,17).
What are the key properties of N-(4-methylpent-1-yn-3-yl)-2-(4-nitrophenyl)acetamide?
N-(4-methylpent-1-yn-3-yl)-2-(4-nitrophenyl)acetamide has a molecular weight of 260.29 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylpent-1-yn-3-yl)-2-(4-nitrophenyl)acetamide is sourced from PubChem (CID 114202473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).