3-[[4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid

C20H16N4O5 — CID 3658608

IUPAC3-[[4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
SMILESO=C(O)c1cccc(COc2ccc(C=NNc3ccc([N+](=O)[O-])cn3)cc2)c1
InChIInChI=1S/C20H16N4O5/c25-20(26)16-3-1-2-15(10-16)13-29-18-7-4-14(5-8-18)11-22-23-19-9-6-17(12-21-19)24(27)28/h1-12H,13H2,(H,21,23)(H,25,26)
InChIKeyFKDCKLIZULYDOY-UHFFFAOYSA-N
MW392.37 g/mol
LogP3.71
Rot. Bonds8

About 3-[[4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid

3-[[4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 3658608) has the molecular formula C20H16N4O5 and a molecular weight of 392.37 g/mol. Its IUPAC name is 3-[[4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
PubChem CID3658608
Molecular FormulaC20H16N4O5
Molecular Weight392.37 g/mol
Exact Mass392.11
IUPAC Name3-[[4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
SMILESO=C(O)c1cccc(COc2ccc(C=NNc3ccc([N+](=O)[O-])cn3)cc2)c1
InChIInChI=1S/C20H16N4O5/c25-20(26)16-3-1-2-15(10-16)13-29-18-7-4-14(5-8-18)11-22-23-19-9-6-17(12-21-19)24(27)28/h1-12H,13H2,(H,21,23)(H,25,26)
InChIKeyFKDCKLIZULYDOY-UHFFFAOYSA-N
XLogP3.71
TPSA126.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.37
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]benzoic acid
CID 5065997
3-[(4-nitrophenoxy)methyl]benzoic acid
CID 7015977
N-[[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-nitropyridin-2-amine
CID 3600919
4-[[2-bromo-6-methoxy-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 5143494
3-[(3-nitrophenoxy)methyl]benzoic acid
CID 14974400
4-[(2E)-2-[[4-[(3-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid
CID 110339706
3-[[4-[(E)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
CID 21381668
N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylacetamide
CID 6167073
4-[(2E)-2-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid
CID 110339795
2-[2-methoxy-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 3129184
6-[(2E)-2-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]pyridine-3-carboxylic acid
CID 110505715
3-[(5-nitro-2-pyridinyl)amino]benzoic acid
CID 2858481

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 3-[[4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid (CID 3658608) is 3-[[4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 3-[[4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid is O=C(O)c1cccc(COc2ccc(C=NNc3ccc([N+](=O)[O-])cn3)cc2)c1.
What is the InChIKey of 3-[[4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?
The InChIKey is FKDCKLIZULYDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O5/c25-20(26)16-3-1-2-15(10-16)13-29-18-7-4-14(5-8-18)11-22-23-19-9-6-17(12-21-19)24(27)28/h1-12H,13H2,(H,21,23)(H,25,26).
What are the key properties of 3-[[4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?
3-[[4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 392.37 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 3658608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).