4-(5-nitro-6-oxo-1H-pyridin-3-yl)but-3-enoic acid

C9H8N2O5 — CID 170483915

IUPAC4-(5-nitro-6-oxo-1H-pyridin-3-yl)but-3-enoic acid
SMILESO=C(O)CC=Cc1c[nH]c(=O)c([N+](=O)[O-])c1
InChIInChI=1S/C9H8N2O5/c12-8(13)3-1-2-6-4-7(11(15)16)9(14)10-5-6/h1-2,4-5H,3H2,(H,10,14)(H,12,13)
InChIKeySECXSECPQNWBRA-UHFFFAOYSA-N
MW224.17 g/mol
LogP0.77
Rot. Bonds4

About 4-(5-nitro-6-oxo-1H-pyridin-3-yl)but-3-enoic acid

4-(5-nitro-6-oxo-1H-pyridin-3-yl)but-3-enoic acid (PubChem CID 170483915) has the molecular formula C9H8N2O5 and a molecular weight of 224.17 g/mol. Its IUPAC name is 4-(5-nitro-6-oxo-1H-pyridin-3-yl)but-3-enoic acid.

Molecular Properties

Compound Name4-(5-nitro-6-oxo-1H-pyridin-3-yl)but-3-enoic acid
PubChem CID170483915
Molecular FormulaC9H8N2O5
Molecular Weight224.17 g/mol
Exact Mass224.04
IUPAC Name4-(5-nitro-6-oxo-1H-pyridin-3-yl)but-3-enoic acid
SMILESO=C(O)CC=Cc1c[nH]c(=O)c([N+](=O)[O-])c1
InChIInChI=1S/C9H8N2O5/c12-8(13)3-1-2-6-4-7(11(15)16)9(14)10-5-6/h1-2,4-5H,3H2,(H,10,14)(H,12,13)
InChIKeySECXSECPQNWBRA-UHFFFAOYSA-N
XLogP0.77
TPSA113.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.17
LogP ≤ 50.77
H-Bond Donors ≤ 52
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

5-(3-hydroxyprop-1-enyl)-3-nitro-1H-pyridin-2-one
CID 169453634
4-(3-nitro-1H-pyrrolo[2,3-b]pyridin-5-yl)but-3-enoic acid
CID 170484350
4-(6-methyl-5-nitro-3-pyridinyl)but-3-enoic acid
CID 170483903
4-(3-methoxycarbonyl-4-methyl-5-nitrophenyl)but-3-enoic acid
CID 170484510
4-(6-oxo-1H-pyridin-3-yl)but-3-enoic acid
CID 170484561
4-(3-methoxy-5-nitrophenyl)but-3-enoic acid
CID 170484219
4-(2-hydroxy-3-nitrophenyl)but-3-enoic acid
CID 170484016
4-(3-nitro-2-pyridinyl)but-3-enoic acid
CID 170483530
methyl 4-(5-hydroxy-6-oxo-1H-pyridin-3-yl)but-3-enoate
CID 170500633
2-(5-nitro-2-oxo-1H-pyridin-3-yl)acetic acid
CID 83814946
4-(7-nitro-2H-indazol-3-yl)but-3-enoic acid
CID 170484352
5-(3-bromoprop-1-enyl)-2-methyl-3-nitrobenzoic acid
CID 169476355

Frequently Asked Questions

What is the IUPAC name of 4-(5-nitro-6-oxo-1H-pyridin-3-yl)but-3-enoic acid?
The IUPAC name of 4-(5-nitro-6-oxo-1H-pyridin-3-yl)but-3-enoic acid (CID 170483915) is 4-(5-nitro-6-oxo-1H-pyridin-3-yl)but-3-enoic acid.
What is the SMILES notation for 4-(5-nitro-6-oxo-1H-pyridin-3-yl)but-3-enoic acid?
The canonical SMILES for 4-(5-nitro-6-oxo-1H-pyridin-3-yl)but-3-enoic acid is O=C(O)CC=Cc1c[nH]c(=O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(5-nitro-6-oxo-1H-pyridin-3-yl)but-3-enoic acid?
The InChIKey is SECXSECPQNWBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O5/c12-8(13)3-1-2-6-4-7(11(15)16)9(14)10-5-6/h1-2,4-5H,3H2,(H,10,14)(H,12,13).
What are the key properties of 4-(5-nitro-6-oxo-1H-pyridin-3-yl)but-3-enoic acid?
4-(5-nitro-6-oxo-1H-pyridin-3-yl)but-3-enoic acid has a molecular weight of 224.17 g/mol, XLogP of 0.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-nitro-6-oxo-1H-pyridin-3-yl)but-3-enoic acid is sourced from PubChem (CID 170483915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).