5-(4-nitrophenyl)pent-4-ynoic acid

C11H9NO4 — CID 91875114

IUPAC5-(4-nitrophenyl)pent-4-ynoic acid
SMILESO=C(O)CCC#Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H9NO4/c13-11(14)4-2-1-3-9-5-7-10(8-6-9)12(15)16/h5-8H,2,4H2,(H,13,14)
InChIKeySHPWESHXZMGFIN-UHFFFAOYSA-N
MW219.20 g/mol
LogP1.81
Rot. Bonds3

About 5-(4-nitrophenyl)pent-4-ynoic acid

5-(4-nitrophenyl)pent-4-ynoic acid (PubChem CID 91875114) has the molecular formula C11H9NO4 and a molecular weight of 219.20 g/mol. Its IUPAC name is 5-(4-nitrophenyl)pent-4-ynoic acid.

Molecular Properties

Compound Name5-(4-nitrophenyl)pent-4-ynoic acid
PubChem CID91875114
Molecular FormulaC11H9NO4
Molecular Weight219.20 g/mol
Exact Mass219.05
IUPAC Name5-(4-nitrophenyl)pent-4-ynoic acid
SMILESO=C(O)CCC#Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H9NO4/c13-11(14)4-2-1-3-9-5-7-10(8-6-9)12(15)16/h5-8H,2,4H2,(H,13,14)
InChIKeySHPWESHXZMGFIN-UHFFFAOYSA-N
XLogP1.81
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 51.81
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

4-(4-nitrophenyl)but-3-ynoic acid
CID 91875083
6-(4-nitrophenyl)hex-5-yn-1-ol
CID 11218263
1-nitro-4-[2-(4-nitrophenyl)ethynyl]benzene
CID 622663
1-(3-chloroprop-1-ynyl)-4-nitrobenzene
CID 91875200
6-(4-nitrophenyl)hex-5-ynylazanium chloride
CID 121013113
5-(4-nitrophenyl)pent-4-yn-2-ol
CID 10910665
N-[6-(4-nitrophenyl)hex-5-ynylidene]hydroxylamine
CID 75041346
3-[4-(4-nitrophenoxy)phenyl]prop-2-yn-1-ol
CID 23345648
N,N-dimethyl-6-(4-nitrophenyl)hex-5-yn-1-amine;ethane
CID 144651559
tert-butyl-dimethyl-[4-(4-nitrophenyl)but-3-ynoxy]silane
CID 134112604
4-nitro-N-(3-phenylprop-2-ynyl)benzamide
CID 51325780
4,4-bis(4-nitrophenyl)butanoic acid
CID 57006475

Frequently Asked Questions

What is the IUPAC name of 5-(4-nitrophenyl)pent-4-ynoic acid?
The IUPAC name of 5-(4-nitrophenyl)pent-4-ynoic acid (CID 91875114) is 5-(4-nitrophenyl)pent-4-ynoic acid.
What is the SMILES notation for 5-(4-nitrophenyl)pent-4-ynoic acid?
The canonical SMILES for 5-(4-nitrophenyl)pent-4-ynoic acid is O=C(O)CCC#Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-(4-nitrophenyl)pent-4-ynoic acid?
The InChIKey is SHPWESHXZMGFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO4/c13-11(14)4-2-1-3-9-5-7-10(8-6-9)12(15)16/h5-8H,2,4H2,(H,13,14).
What are the key properties of 5-(4-nitrophenyl)pent-4-ynoic acid?
5-(4-nitrophenyl)pent-4-ynoic acid has a molecular weight of 219.20 g/mol, XLogP of 1.81, 3 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-ynoic acid is sourced from PubChem (CID 91875114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).