3-[4-[2-(3-nitro-2-pyridinyl)ethynyl]phenyl]propanoic acid

C16H12N2O4 — CID 54757515

IUPAC3-[4-[2-(3-nitro-2-pyridinyl)ethynyl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(C#Cc2ncccc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H12N2O4/c19-16(20)10-8-13-5-3-12(4-6-13)7-9-14-15(18(21)22)2-1-11-17-14/h1-6,11H,8,10H2,(H,19,20)
InChIKeyDNJHYWBKNABYNC-UHFFFAOYSA-N
MW296.28 g/mol
LogP2.41
Rot. Bonds4

About 3-[4-[2-(3-nitro-2-pyridinyl)ethynyl]phenyl]propanoic acid

3-[4-[2-(3-nitro-2-pyridinyl)ethynyl]phenyl]propanoic acid (PubChem CID 54757515) has the molecular formula C16H12N2O4 and a molecular weight of 296.28 g/mol. Its IUPAC name is 3-[4-[2-(3-nitro-2-pyridinyl)ethynyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-(3-nitro-2-pyridinyl)ethynyl]phenyl]propanoic acid
PubChem CID54757515
Molecular FormulaC16H12N2O4
Molecular Weight296.28 g/mol
Exact Mass296.08
IUPAC Name3-[4-[2-(3-nitro-2-pyridinyl)ethynyl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(C#Cc2ncccc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H12N2O4/c19-16(20)10-8-13-5-3-12(4-6-13)7-9-14-15(18(21)22)2-1-11-17-14/h1-6,11H,8,10H2,(H,19,20)
InChIKeyDNJHYWBKNABYNC-UHFFFAOYSA-N
XLogP2.41
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-[4-(3-nitro-2-pyridinyl)phenyl]propanoic acid
CID 70658634
2-methyl-4-(3-nitro-2-pyridinyl)-2-phenylbut-3-ynoic acid
CID 151457866
3-(3-methyl-4-nitrophenyl)propanoic acid
CID 19974538
3-[4-[2-[2-(methoxymethyl)phenyl]ethynyl]phenyl]propanoic acid
CID 71562638
4-[2-(4-butylphenyl)ethynyl]-3-nitrobenzoic acid
CID 174456256
4-(3-nitro-2-pyridinyl)but-3-enoic acid
CID 170483530
4-[2-[(3-nitro-2-pyridinyl)amino]ethyl]benzoic acid
CID 43227037
3-(4-cyanophenyl)propanoic acid;ethane
CID 143422626
4-[4-[2-(4-methylphenyl)ethynyl]phenyl]butanoic acid
CID 154693938
methyl 3-[4-[2-(3-nitrophenyl)ethynyl]phenyl]propanoate
CID 58319122
3-(4-ethoxycarbonyl-3-nitrophenyl)propanoic acid
CID 134641016
3-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]propanoic acid
CID 43522294

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(3-nitro-2-pyridinyl)ethynyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[2-(3-nitro-2-pyridinyl)ethynyl]phenyl]propanoic acid (CID 54757515) is 3-[4-[2-(3-nitro-2-pyridinyl)ethynyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[2-(3-nitro-2-pyridinyl)ethynyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[2-(3-nitro-2-pyridinyl)ethynyl]phenyl]propanoic acid is O=C(O)CCc1ccc(C#Cc2ncccc2[N+](=O)[O-])cc1.
What is the InChIKey of 3-[4-[2-(3-nitro-2-pyridinyl)ethynyl]phenyl]propanoic acid?
The InChIKey is DNJHYWBKNABYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O4/c19-16(20)10-8-13-5-3-12(4-6-13)7-9-14-15(18(21)22)2-1-11-17-14/h1-6,11H,8,10H2,(H,19,20).
What are the key properties of 3-[4-[2-(3-nitro-2-pyridinyl)ethynyl]phenyl]propanoic acid?
3-[4-[2-(3-nitro-2-pyridinyl)ethynyl]phenyl]propanoic acid has a molecular weight of 296.28 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(3-nitro-2-pyridinyl)ethynyl]phenyl]propanoic acid is sourced from PubChem (CID 54757515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).