4-(3-nitro-2-pyridinyl)but-3-enoic acid

C9H8N2O4 — CID 170483530

IUPAC4-(3-nitro-2-pyridinyl)but-3-enoic acid
SMILESO=C(O)CC=Cc1ncccc1[N+](=O)[O-]
InChIInChI=1S/C9H8N2O4/c12-9(13)5-1-3-7-8(11(14)15)4-2-6-10-7/h1-4,6H,5H2,(H,12,13)
InChIKeyBBAPDQDMIMEYAV-UHFFFAOYSA-N
MW208.17 g/mol
LogP1.48
Rot. Bonds4

About 4-(3-nitro-2-pyridinyl)but-3-enoic acid

4-(3-nitro-2-pyridinyl)but-3-enoic acid (PubChem CID 170483530) has the molecular formula C9H8N2O4 and a molecular weight of 208.17 g/mol. Its IUPAC name is 4-(3-nitro-2-pyridinyl)but-3-enoic acid.

Molecular Properties

Compound Name4-(3-nitro-2-pyridinyl)but-3-enoic acid
PubChem CID170483530
Molecular FormulaC9H8N2O4
Molecular Weight208.17 g/mol
Exact Mass208.05
IUPAC Name4-(3-nitro-2-pyridinyl)but-3-enoic acid
SMILESO=C(O)CC=Cc1ncccc1[N+](=O)[O-]
InChIInChI=1S/C9H8N2O4/c12-9(13)5-1-3-7-8(11(14)15)4-2-6-10-7/h1-4,6H,5H2,(H,12,13)
InChIKeyBBAPDQDMIMEYAV-UHFFFAOYSA-N
XLogP1.48
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.17
LogP ≤ 51.48
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'}

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Related Compounds

methyl 4-(3-nitro-2-pyridinyl)but-3-enoate
CID 170500856
4-(2-hydroxy-3-nitrophenyl)but-3-enoic acid
CID 170484016
4-(7-nitro-2H-indazol-3-yl)but-3-enoic acid
CID 170484352
3-nitro-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
CID 74789389
3-[4-(3-nitro-2-pyridinyl)phenyl]propanoic acid
CID 70658634
2-[(3-nitro-2-pyridinyl)amino]oxyacetic acid
CID 115572218
1-(3-nitro-2-pyridinyl)-2-phenylethanone
CID 19034910
4-(2-methoxy-3-pyridinyl)but-3-enoic acid
CID 170483350
4-(3-nitro-1H-pyrrolo[2,3-b]pyridin-5-yl)but-3-enoic acid
CID 170484350
methyl 4-(5-nitroquinolin-8-yl)but-3-enoate
CID 170501830
4-(2H-pyrazolo[3,4-b]pyridin-3-yl)but-3-enoic acid
CID 170483714
4-pyridin-3-ylbut-3-enoic acid
CID 439

Frequently Asked Questions

What is the IUPAC name of 4-(3-nitro-2-pyridinyl)but-3-enoic acid?
The IUPAC name of 4-(3-nitro-2-pyridinyl)but-3-enoic acid (CID 170483530) is 4-(3-nitro-2-pyridinyl)but-3-enoic acid.
What is the SMILES notation for 4-(3-nitro-2-pyridinyl)but-3-enoic acid?
The canonical SMILES for 4-(3-nitro-2-pyridinyl)but-3-enoic acid is O=C(O)CC=Cc1ncccc1[N+](=O)[O-].
What is the InChIKey of 4-(3-nitro-2-pyridinyl)but-3-enoic acid?
The InChIKey is BBAPDQDMIMEYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O4/c12-9(13)5-1-3-7-8(11(14)15)4-2-6-10-7/h1-4,6H,5H2,(H,12,13).
What are the key properties of 4-(3-nitro-2-pyridinyl)but-3-enoic acid?
4-(3-nitro-2-pyridinyl)but-3-enoic acid has a molecular weight of 208.17 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-nitro-2-pyridinyl)but-3-enoic acid is sourced from PubChem (CID 170483530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).