2-methyl-4-(3-nitro-2-pyridinyl)-2-phenylbut-3-ynoic acid

C16H12N2O4 — CID 151457866

IUPAC2-methyl-4-(3-nitro-2-pyridinyl)-2-phenylbut-3-ynoic acid
SMILESCC(C#Cc1ncccc1[N+](=O)[O-])(C(=O)O)c1ccccc1
InChIInChI=1S/C16H12N2O4/c1-16(15(19)20,12-6-3-2-4-7-12)10-9-13-14(18(21)22)8-5-11-17-13/h2-8,11H,1H3,(H,19,20)
InChIKeyPHVLLXVWMSMCIE-UHFFFAOYSA-N
MW296.28 g/mol
LogP2.38
Rot. Bonds3

About 2-methyl-4-(3-nitro-2-pyridinyl)-2-phenylbut-3-ynoic acid

2-methyl-4-(3-nitro-2-pyridinyl)-2-phenylbut-3-ynoic acid (PubChem CID 151457866) has the molecular formula C16H12N2O4 and a molecular weight of 296.28 g/mol. Its IUPAC name is 2-methyl-4-(3-nitro-2-pyridinyl)-2-phenylbut-3-ynoic acid.

Molecular Properties

Compound Name2-methyl-4-(3-nitro-2-pyridinyl)-2-phenylbut-3-ynoic acid
PubChem CID151457866
Molecular FormulaC16H12N2O4
Molecular Weight296.28 g/mol
Exact Mass296.08
IUPAC Name2-methyl-4-(3-nitro-2-pyridinyl)-2-phenylbut-3-ynoic acid
SMILESCC(C#Cc1ncccc1[N+](=O)[O-])(C(=O)O)c1ccccc1
InChIInChI=1S/C16H12N2O4/c1-16(15(19)20,12-6-3-2-4-7-12)10-9-13-14(18(21)22)8-5-11-17-13/h2-8,11H,1H3,(H,19,20)
InChIKeyPHVLLXVWMSMCIE-UHFFFAOYSA-N
XLogP2.38
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 52.38
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(3-nitro-2-pyridinyl)-2-phenylbut-3-ynoic acid?
The IUPAC name of 2-methyl-4-(3-nitro-2-pyridinyl)-2-phenylbut-3-ynoic acid (CID 151457866) is 2-methyl-4-(3-nitro-2-pyridinyl)-2-phenylbut-3-ynoic acid.
What is the SMILES notation for 2-methyl-4-(3-nitro-2-pyridinyl)-2-phenylbut-3-ynoic acid?
The canonical SMILES for 2-methyl-4-(3-nitro-2-pyridinyl)-2-phenylbut-3-ynoic acid is CC(C#Cc1ncccc1[N+](=O)[O-])(C(=O)O)c1ccccc1.
What is the InChIKey of 2-methyl-4-(3-nitro-2-pyridinyl)-2-phenylbut-3-ynoic acid?
The InChIKey is PHVLLXVWMSMCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O4/c1-16(15(19)20,12-6-3-2-4-7-12)10-9-13-14(18(21)22)8-5-11-17-13/h2-8,11H,1H3,(H,19,20).
What are the key properties of 2-methyl-4-(3-nitro-2-pyridinyl)-2-phenylbut-3-ynoic acid?
2-methyl-4-(3-nitro-2-pyridinyl)-2-phenylbut-3-ynoic acid has a molecular weight of 296.28 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(3-nitro-2-pyridinyl)-2-phenylbut-3-ynoic acid is sourced from PubChem (CID 151457866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).