3-(3-nitro-4-pyridin-2-ylsulfanylphenyl)prop-2-enoic acid

C14H10N2O4S — CID 2801644

IUPAC3-(3-nitro-4-pyridin-2-ylsulfanylphenyl)prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(Sc2ccccn2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H10N2O4S/c17-14(18)7-5-10-4-6-12(11(9-10)16(19)20)21-13-3-1-2-8-15-13/h1-9H,(H,17,18)
InChIKeyNXEAFENRUYAQEV-UHFFFAOYSA-N
MW302.31 g/mol
LogP3.24
Rot. Bonds5

About 3-(3-nitro-4-pyridin-2-ylsulfanylphenyl)prop-2-enoic acid

3-(3-nitro-4-pyridin-2-ylsulfanylphenyl)prop-2-enoic acid (PubChem CID 2801644) has the molecular formula C14H10N2O4S and a molecular weight of 302.31 g/mol. Its IUPAC name is 3-(3-nitro-4-pyridin-2-ylsulfanylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(3-nitro-4-pyridin-2-ylsulfanylphenyl)prop-2-enoic acid
PubChem CID2801644
Molecular FormulaC14H10N2O4S
Molecular Weight302.31 g/mol
Exact Mass302.04
IUPAC Name3-(3-nitro-4-pyridin-2-ylsulfanylphenyl)prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(Sc2ccccn2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H10N2O4S/c17-14(18)7-5-10-4-6-12(11(9-10)16(19)20)21-13-3-1-2-8-15-13/h1-9H,(H,17,18)
InChIKeyNXEAFENRUYAQEV-UHFFFAOYSA-N
XLogP3.24
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-(3-nitro-4-pyridin-2-ylsulfanylphenyl)prop-2-enoic acid?
The IUPAC name of 3-(3-nitro-4-pyridin-2-ylsulfanylphenyl)prop-2-enoic acid (CID 2801644) is 3-(3-nitro-4-pyridin-2-ylsulfanylphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(3-nitro-4-pyridin-2-ylsulfanylphenyl)prop-2-enoic acid?
The canonical SMILES for 3-(3-nitro-4-pyridin-2-ylsulfanylphenyl)prop-2-enoic acid is O=C(O)C=Cc1ccc(Sc2ccccn2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-(3-nitro-4-pyridin-2-ylsulfanylphenyl)prop-2-enoic acid?
The InChIKey is NXEAFENRUYAQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O4S/c17-14(18)7-5-10-4-6-12(11(9-10)16(19)20)21-13-3-1-2-8-15-13/h1-9H,(H,17,18).
What are the key properties of 3-(3-nitro-4-pyridin-2-ylsulfanylphenyl)prop-2-enoic acid?
3-(3-nitro-4-pyridin-2-ylsulfanylphenyl)prop-2-enoic acid has a molecular weight of 302.31 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-nitro-4-pyridin-2-ylsulfanylphenyl)prop-2-enoic acid is sourced from PubChem (CID 2801644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).