[2-methoxy-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate

C21H18N4O5 — CID 3645507

IUPAC[2-methoxy-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
SMILESCOc1cc(C=NNc2ccc([N+](=O)[O-])cn2)ccc1OC(=O)c1ccc(C)cc1
InChIInChI=1S/C21H18N4O5/c1-14-3-6-16(7-4-14)21(26)30-18-9-5-15(11-19(18)29-2)12-23-24-20-10-8-17(13-22-20)25(27)28/h3-13H,1-2H3,(H,22,24)
InChIKeyCSNCJGGNZBQKHY-UHFFFAOYSA-N
MW406.40 g/mol
LogP3.97
Rot. Bonds7

About [2-methoxy-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate

[2-methoxy-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate (PubChem CID 3645507) has the molecular formula C21H18N4O5 and a molecular weight of 406.40 g/mol. Its IUPAC name is [2-methoxy-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[2-methoxy-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
PubChem CID3645507
Molecular FormulaC21H18N4O5
Molecular Weight406.40 g/mol
Exact Mass406.13
IUPAC Name[2-methoxy-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
SMILESCOc1cc(C=NNc2ccc([N+](=O)[O-])cn2)ccc1OC(=O)c1ccc(C)cc1
InChIInChI=1S/C21H18N4O5/c1-14-3-6-16(7-4-14)21(26)30-18-9-5-15(11-19(18)29-2)12-23-24-20-10-8-17(13-22-20)25(27)28/h3-13H,1-2H3,(H,22,24)
InChIKeyCSNCJGGNZBQKHY-UHFFFAOYSA-N
XLogP3.97
TPSA115.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-[2-methoxy-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 3129184
[2-methoxy-4-[(Z)-[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 6078682
2,6-dimethoxy-4-[(Z)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol
CID 135473372
[2-methoxy-4-[[(4-methylphenyl)hydrazinylidene]methyl]phenyl] benzoate
CID 110840980
[2-methoxy-4-[(2,4,6-trimethylphenyl)iminomethyl]phenyl] 4-nitrobenzoate
CID 2725533
4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]benzoic acid
CID 5065997
4-[[2-bromo-6-methoxy-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 5143494
[2-methoxy-4-[(E)-[[2-(2,3,6-trimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 25247246
[2-methoxy-4-[[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 3598745
[5-bromo-2-methoxy-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenyl] acetate
CID 5056187
[4-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 50870157
[2-methoxy-4-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 1002031

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate?
The IUPAC name of [2-methoxy-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate (CID 3645507) is [2-methoxy-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate.
What is the SMILES notation for [2-methoxy-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate?
The canonical SMILES for [2-methoxy-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate is COc1cc(C=NNc2ccc([N+](=O)[O-])cn2)ccc1OC(=O)c1ccc(C)cc1.
What is the InChIKey of [2-methoxy-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate?
The InChIKey is CSNCJGGNZBQKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O5/c1-14-3-6-16(7-4-14)21(26)30-18-9-5-15(11-19(18)29-2)12-23-24-20-10-8-17(13-22-20)25(27)28/h3-13H,1-2H3,(H,22,24).
What are the key properties of [2-methoxy-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate?
[2-methoxy-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate has a molecular weight of 406.40 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate is sourced from PubChem (CID 3645507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).