2-[4-[(E)-2-(5-nitro-2-pyridinyl)ethenyl]phenoxy]acetic acid

C15H12N2O5 — CID 97014182

IUPAC2-[4-[(E)-2-(5-nitro-2-pyridinyl)ethenyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(/C=C/c2ccc([N+](=O)[O-])cn2)cc1
InChIInChI=1S/C15H12N2O5/c18-15(19)10-22-14-7-2-11(3-8-14)1-4-12-5-6-13(9-16-12)17(20)21/h1-9H,10H2,(H,18,19)/b4-1+
InChIKeyHBXRMMQLAQUNKF-DAFODLJHSA-N
MW300.27 g/mol
LogP2.62
Rot. Bonds6

About 2-[4-[(E)-2-(5-nitro-2-pyridinyl)ethenyl]phenoxy]acetic acid

2-[4-[(E)-2-(5-nitro-2-pyridinyl)ethenyl]phenoxy]acetic acid (PubChem CID 97014182) has the molecular formula C15H12N2O5 and a molecular weight of 300.27 g/mol. Its IUPAC name is 2-[4-[(E)-2-(5-nitro-2-pyridinyl)ethenyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(E)-2-(5-nitro-2-pyridinyl)ethenyl]phenoxy]acetic acid
PubChem CID97014182
Molecular FormulaC15H12N2O5
Molecular Weight300.27 g/mol
Exact Mass300.07
IUPAC Name2-[4-[(E)-2-(5-nitro-2-pyridinyl)ethenyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(/C=C/c2ccc([N+](=O)[O-])cn2)cc1
InChIInChI=1S/C15H12N2O5/c18-15(19)10-22-14-7-2-11(3-8-14)1-4-12-5-6-13(9-16-12)17(20)21/h1-9H,10H2,(H,18,19)/b4-1+
InChIKeyHBXRMMQLAQUNKF-DAFODLJHSA-N
XLogP2.62
TPSA102.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-[3-[2-(5-nitro-2-pyridinyl)ethenyl]phenoxy]acetic acid
CID 126809089
4-[(E)-2-(5-nitro-2-pyridinyl)ethenyl]phenol
CID 137308663
2-[[6-[(E)-2-phenylethenyl]-3-pyridinyl]oxy]acetic acid
CID 129450942
N-methyl-4-[2-(5-nitro-2-pyridinyl)ethenyl]benzamide
CID 127265495
2-[4-(2-quinolin-2-ylethenyl)phenoxy]acetic acid
CID 4998938
2-[4-[(E)-2-(4-bromophenyl)ethenyl]phenoxy]acetic acid
CID 5377973
5-nitro-2-(2-pyridin-3-ylethenyl)pyridine
CID 91941399
2-[4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 21370898
2-[4-[(E)-3-amino-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 170876536
2-[2-methoxy-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 3129184
(E)-3-(4-chlorophenyl)-N'-[2-(4-nitrophenoxy)acetyl]prop-2-enehydrazide
CID 17195593
N-methyl-3-(5-nitro-2-pyridinyl)prop-2-en-1-amine
CID 169473566

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-(5-nitro-2-pyridinyl)ethenyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[(E)-2-(5-nitro-2-pyridinyl)ethenyl]phenoxy]acetic acid (CID 97014182) is 2-[4-[(E)-2-(5-nitro-2-pyridinyl)ethenyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(E)-2-(5-nitro-2-pyridinyl)ethenyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(E)-2-(5-nitro-2-pyridinyl)ethenyl]phenoxy]acetic acid is O=C(O)COc1ccc(/C=C/c2ccc([N+](=O)[O-])cn2)cc1.
What is the InChIKey of 2-[4-[(E)-2-(5-nitro-2-pyridinyl)ethenyl]phenoxy]acetic acid?
The InChIKey is HBXRMMQLAQUNKF-DAFODLJHSA-N. The full InChI is InChI=1S/C15H12N2O5/c18-15(19)10-22-14-7-2-11(3-8-14)1-4-12-5-6-13(9-16-12)17(20)21/h1-9H,10H2,(H,18,19)/b4-1+.
What are the key properties of 2-[4-[(E)-2-(5-nitro-2-pyridinyl)ethenyl]phenoxy]acetic acid?
2-[4-[(E)-2-(5-nitro-2-pyridinyl)ethenyl]phenoxy]acetic acid has a molecular weight of 300.27 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-(5-nitro-2-pyridinyl)ethenyl]phenoxy]acetic acid is sourced from PubChem (CID 97014182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).