2-methyl-1-(4-nitrophenyl)but-3-yn-2-ol

C11H11NO3 — CID 23345638

IUPAC2-methyl-1-(4-nitrophenyl)but-3-yn-2-ol
SMILESC#CC(C)(O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H11NO3/c1-3-11(2,13)8-9-4-6-10(7-5-9)12(14)15/h1,4-7,13H,8H2,2H3
InChIKeyPCYNDVQAHWISDX-UHFFFAOYSA-N
MW205.21 g/mol
LogP1.52
Rot. Bonds3

About 2-methyl-1-(4-nitrophenyl)but-3-yn-2-ol

2-methyl-1-(4-nitrophenyl)but-3-yn-2-ol (PubChem CID 23345638) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is 2-methyl-1-(4-nitrophenyl)but-3-yn-2-ol.

Molecular Properties

Compound Name2-methyl-1-(4-nitrophenyl)but-3-yn-2-ol
PubChem CID23345638
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Name2-methyl-1-(4-nitrophenyl)but-3-yn-2-ol
SMILESC#CC(C)(O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H11NO3/c1-3-11(2,13)8-9-4-6-10(7-5-9)12(14)15/h1,4-7,13H,8H2,2H3
InChIKeyPCYNDVQAHWISDX-UHFFFAOYSA-N
XLogP1.52
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 51.52
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

1-nitro-4-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]benzene
CID 139245825
1-(4-nitrophenyl)-2-[(4-nitrophenyl)methyl]pent-4-yn-2-amine
CID 175913187
N-(3-methylpent-1-yn-3-yl)-2-(4-nitrophenyl)acetamide
CID 4303276
1-(2,3-dibromo-2-methylbutyl)-4-nitrobenzene
CID 121221221
2-methyl-3-(4-nitrophenyl)-2-pyrrolidin-1-ylpropanoic acid
CID 84747091
2-cyclopropyl-2-methyl-3-(4-nitrophenyl)propanoic acid
CID 83154447
2-ethoxy-2-hydroxy-3-(4-nitrophenyl)propanoic acid
CID 150810967
1,1-dibromo-2-(4-nitrophenyl)ethanesulfinic acid
CID 66789486
tert-butyl N-[2-methyl-1-(4-nitrophenyl)propan-2-yl]carbamate
CID 22981071
azane;1-ethyl-4-nitrobenzene
CID 19043225
N-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]-4-nitrobenzenesulfonamide
CID 90498311
tritert-butyl-[(4-nitrophenyl)methyl]phosphanium bromide
CID 25022002

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4-nitrophenyl)but-3-yn-2-ol?
The IUPAC name of 2-methyl-1-(4-nitrophenyl)but-3-yn-2-ol (CID 23345638) is 2-methyl-1-(4-nitrophenyl)but-3-yn-2-ol.
What is the SMILES notation for 2-methyl-1-(4-nitrophenyl)but-3-yn-2-ol?
The canonical SMILES for 2-methyl-1-(4-nitrophenyl)but-3-yn-2-ol is C#CC(C)(O)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-methyl-1-(4-nitrophenyl)but-3-yn-2-ol?
The InChIKey is PCYNDVQAHWISDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c1-3-11(2,13)8-9-4-6-10(7-5-9)12(14)15/h1,4-7,13H,8H2,2H3.
What are the key properties of 2-methyl-1-(4-nitrophenyl)but-3-yn-2-ol?
2-methyl-1-(4-nitrophenyl)but-3-yn-2-ol has a molecular weight of 205.21 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4-nitrophenyl)but-3-yn-2-ol is sourced from PubChem (CID 23345638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).