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

C13H10N4O4 — CID 5065997

IUPAC4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]benzoic acid
SMILESO=C(O)c1ccc(C=NNc2ccc([N+](=O)[O-])cn2)cc1
InChIInChI=1S/C13H10N4O4/c18-13(19)10-3-1-9(2-4-10)7-15-16-12-6-5-11(8-14-12)17(20)21/h1-8H,(H,14,16)(H,18,19)
InChIKeyFFOLXGLMGMDYNQ-UHFFFAOYSA-N
MW286.25 g/mol
LogP2.13
Rot. Bonds5

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

4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]benzoic acid (PubChem CID 5065997) has the molecular formula C13H10N4O4 and a molecular weight of 286.25 g/mol. Its IUPAC name is 4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]benzoic acid
PubChem CID5065997
Molecular FormulaC13H10N4O4
Molecular Weight286.25 g/mol
Exact Mass286.07
IUPAC Name4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]benzoic acid
SMILESO=C(O)c1ccc(C=NNc2ccc([N+](=O)[O-])cn2)cc1
InChIInChI=1S/C13H10N4O4/c18-13(19)10-3-1-9(2-4-10)7-15-16-12-6-5-11(8-14-12)17(20)21/h1-8H,(H,14,16)(H,18,19)
InChIKeyFFOLXGLMGMDYNQ-UHFFFAOYSA-N
XLogP2.13
TPSA117.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3-[[4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 3658608
4-[(5-nitro-2-pyridinyl)amino]benzoic acid
CID 2842438
4-[[2-bromo-6-methoxy-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 5143494
5-nitro-N-[(Z)-(1-phenylpyrrol-3-yl)methylideneamino]pyridin-2-amine
CID 50854673
2-[2-methoxy-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 3129184
2,6-dimethoxy-4-[(Z)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol
CID 135473372
[2-methoxy-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 3645507
4-nitro-2-[(E)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol
CID 135563463
2-chloro-5-[5-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 2880979
2-bromo-6-iodo-4-[(Z)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol
CID 137064603
N-[(Z)-(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]-5-nitropyridin-2-amine
CID 126074663
N-[(2-chloro-5-nitrophenyl)methylideneamino]-5-nitropyridin-2-amine
CID 3684648

Frequently Asked Questions

What is the IUPAC name of 4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]benzoic acid?
The IUPAC name of 4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]benzoic acid (CID 5065997) is 4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]benzoic acid?
The canonical SMILES for 4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]benzoic acid is O=C(O)c1ccc(C=NNc2ccc([N+](=O)[O-])cn2)cc1.
What is the InChIKey of 4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]benzoic acid?
The InChIKey is FFOLXGLMGMDYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O4/c18-13(19)10-3-1-9(2-4-10)7-15-16-12-6-5-11(8-14-12)17(20)21/h1-8H,(H,14,16)(H,18,19).
What are the key properties of 4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]benzoic acid?
4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]benzoic acid has a molecular weight of 286.25 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 5065997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).