(E)-3-(5-nitro-2-pyridinyl)prop-2-enoic acid

C8H6N2O4 — CID 135185456

IUPAC(E)-3-(5-nitro-2-pyridinyl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C8H6N2O4/c11-8(12)4-2-6-1-3-7(5-9-6)10(13)14/h1-5H,(H,11,12)/b4-2+
InChIKeyBCWCQKVOORDXFY-DUXPYHPUSA-N
MW194.15 g/mol
LogP1.09
Rot. Bonds3

About (E)-3-(5-nitro-2-pyridinyl)prop-2-enoic acid

(E)-3-(5-nitro-2-pyridinyl)prop-2-enoic acid (PubChem CID 135185456) has the molecular formula C8H6N2O4 and a molecular weight of 194.15 g/mol. Its IUPAC name is (E)-3-(5-nitro-2-pyridinyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(5-nitro-2-pyridinyl)prop-2-enoic acid
PubChem CID135185456
Molecular FormulaC8H6N2O4
Molecular Weight194.15 g/mol
Exact Mass194.03
IUPAC Name(E)-3-(5-nitro-2-pyridinyl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C8H6N2O4/c11-8(12)4-2-6-1-3-7(5-9-6)10(13)14/h1-5H,(H,11,12)/b4-2+
InChIKeyBCWCQKVOORDXFY-DUXPYHPUSA-N
XLogP1.09
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.15
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-nitro-2-pyridinyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(5-nitro-2-pyridinyl)prop-2-enoic acid (CID 135185456) is (E)-3-(5-nitro-2-pyridinyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(5-nitro-2-pyridinyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(5-nitro-2-pyridinyl)prop-2-enoic acid is O=C(O)/C=C/c1ccc([N+](=O)[O-])cn1.
What is the InChIKey of (E)-3-(5-nitro-2-pyridinyl)prop-2-enoic acid?
The InChIKey is BCWCQKVOORDXFY-DUXPYHPUSA-N. The full InChI is InChI=1S/C8H6N2O4/c11-8(12)4-2-6-1-3-7(5-9-6)10(13)14/h1-5H,(H,11,12)/b4-2+.
What are the key properties of (E)-3-(5-nitro-2-pyridinyl)prop-2-enoic acid?
(E)-3-(5-nitro-2-pyridinyl)prop-2-enoic acid has a molecular weight of 194.15 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-nitro-2-pyridinyl)prop-2-enoic acid is sourced from PubChem (CID 135185456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).