5-(4-nitrophenyl)pent-4-yn-2-ol

C11H11NO3 — CID 10910665

IUPAC5-(4-nitrophenyl)pent-4-yn-2-ol
SMILESCC(O)CC#Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H11NO3/c1-9(13)3-2-4-10-5-7-11(8-6-10)12(14)15/h5-9,13H,3H2,1H3
InChIKeyCKIPNKZIALYVQQ-UHFFFAOYSA-N
MW205.21 g/mol
LogP1.72
Rot. Bonds2

About 5-(4-nitrophenyl)pent-4-yn-2-ol

5-(4-nitrophenyl)pent-4-yn-2-ol (PubChem CID 10910665) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is 5-(4-nitrophenyl)pent-4-yn-2-ol.

Molecular Properties

Compound Name5-(4-nitrophenyl)pent-4-yn-2-ol
PubChem CID10910665
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Name5-(4-nitrophenyl)pent-4-yn-2-ol
SMILESCC(O)CC#Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H11NO3/c1-9(13)3-2-4-10-5-7-11(8-6-10)12(14)15/h5-9,13H,3H2,1H3
InChIKeyCKIPNKZIALYVQQ-UHFFFAOYSA-N
XLogP1.72
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 51.72
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'}

Analyze 5-(4-nitrophenyl)pent-4-yn-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-nitro-4-[2-(4-nitrophenyl)ethynyl]benzene
CID 622663
1-(3-chloroprop-1-ynyl)-4-nitrobenzene
CID 91875200
4-(4-nitrophenyl)but-3-ynoic acid
CID 91875083
5-(4-nitrophenyl)pent-4-ynoic acid
CID 91875114
6-(4-nitrophenyl)hex-5-yn-1-ol
CID 11218263
3-[4-(4-nitrophenoxy)phenyl]prop-2-yn-1-ol
CID 23345648
1-[2-(tert-butyldisulfanyl)ethynyl]-4-nitrobenzene
CID 154630230
(1R,3S)-1-(4-nitrophenyl)butane-1,3-diol
CID 54753607
3-hydroxy-1-(4-nitrophenyl)butan-2-one
CID 90923881
trimethyl-[2-(4-nitrophenyl)ethynyl]stannane
CID 11467485
N,N-dimethyl-6-(4-nitrophenyl)hex-5-yn-1-amine;ethane
CID 144651559
1-(4-methylpent-3-en-1-ynyl)-4-nitrobenzene
CID 102488625

Frequently Asked Questions

What is the IUPAC name of 5-(4-nitrophenyl)pent-4-yn-2-ol?
The IUPAC name of 5-(4-nitrophenyl)pent-4-yn-2-ol (CID 10910665) is 5-(4-nitrophenyl)pent-4-yn-2-ol.
What is the SMILES notation for 5-(4-nitrophenyl)pent-4-yn-2-ol?
The canonical SMILES for 5-(4-nitrophenyl)pent-4-yn-2-ol is CC(O)CC#Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-(4-nitrophenyl)pent-4-yn-2-ol?
The InChIKey is CKIPNKZIALYVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c1-9(13)3-2-4-10-5-7-11(8-6-10)12(14)15/h5-9,13H,3H2,1H3.
What are the key properties of 5-(4-nitrophenyl)pent-4-yn-2-ol?
5-(4-nitrophenyl)pent-4-yn-2-ol has a molecular weight of 205.21 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-nitrophenyl)pent-4-yn-2-ol is sourced from PubChem (CID 10910665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).