4-(4-nitrophenyl)but-3-ynoic acid

C10H7NO4 — CID 91875083

IUPAC4-(4-nitrophenyl)but-3-ynoic acid
SMILESO=C(O)CC#Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H7NO4/c12-10(13)3-1-2-8-4-6-9(7-5-8)11(14)15/h4-7H,3H2,(H,12,13)
InChIKeyVWCUPILXQQOMIH-UHFFFAOYSA-N
MW205.17 g/mol
LogP1.42
Rot. Bonds2

About 4-(4-nitrophenyl)but-3-ynoic acid

4-(4-nitrophenyl)but-3-ynoic acid (PubChem CID 91875083) has the molecular formula C10H7NO4 and a molecular weight of 205.17 g/mol. Its IUPAC name is 4-(4-nitrophenyl)but-3-ynoic acid.

Molecular Properties

Compound Name4-(4-nitrophenyl)but-3-ynoic acid
PubChem CID91875083
Molecular FormulaC10H7NO4
Molecular Weight205.17 g/mol
Exact Mass205.04
IUPAC Name4-(4-nitrophenyl)but-3-ynoic acid
SMILESO=C(O)CC#Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H7NO4/c12-10(13)3-1-2-8-4-6-9(7-5-8)11(14)15/h4-7H,3H2,(H,12,13)
InChIKeyVWCUPILXQQOMIH-UHFFFAOYSA-N
XLogP1.42
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.17
LogP ≤ 51.42
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

5-(4-nitrophenyl)pent-4-ynoic acid
CID 91875114
1-nitro-4-[2-(4-nitrophenyl)ethynyl]benzene
CID 622663
1-(3-chloroprop-1-ynyl)-4-nitrobenzene
CID 91875200
5-(4-nitrophenyl)pent-4-yn-2-ol
CID 10910665
4-(4-aminophenyl)but-3-ynoic acid
CID 67843396
6-(4-nitrophenyl)hex-5-yn-1-ol
CID 11218263
3-[4-(4-nitrophenoxy)phenyl]prop-2-yn-1-ol
CID 23345648
4-nitro-N-(3-phenylprop-2-ynyl)benzamide
CID 51325780
4-[2-(4-nitrophenyl)ethynyl]benzamide
CID 175807940
6-(4-nitrophenyl)hex-5-ynylazanium chloride
CID 121013113
4-[2-(4-nitrophenyl)ethynyl]benzenethiol
CID 19375267
N-[6-(4-nitrophenyl)hex-5-ynylidene]hydroxylamine
CID 75041346

Frequently Asked Questions

What is the IUPAC name of 4-(4-nitrophenyl)but-3-ynoic acid?
The IUPAC name of 4-(4-nitrophenyl)but-3-ynoic acid (CID 91875083) is 4-(4-nitrophenyl)but-3-ynoic acid.
What is the SMILES notation for 4-(4-nitrophenyl)but-3-ynoic acid?
The canonical SMILES for 4-(4-nitrophenyl)but-3-ynoic acid is O=C(O)CC#Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-(4-nitrophenyl)but-3-ynoic acid?
The InChIKey is VWCUPILXQQOMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO4/c12-10(13)3-1-2-8-4-6-9(7-5-8)11(14)15/h4-7H,3H2,(H,12,13).
What are the key properties of 4-(4-nitrophenyl)but-3-ynoic acid?
4-(4-nitrophenyl)but-3-ynoic acid has a molecular weight of 205.17 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitrophenyl)but-3-ynoic acid is sourced from PubChem (CID 91875083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).