[4-[[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate

C22H17N3O6 — CID 1165546

IUPAC[4-[[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
SMILESO=C(COc1ccccc1[N+](=O)[O-])NN=Cc1ccc(OC(=O)c2ccccc2)cc1
InChIInChI=1S/C22H17N3O6/c26-21(15-30-20-9-5-4-8-19(20)25(28)29)24-23-14-16-10-12-18(13-11-16)31-22(27)17-6-2-1-3-7-17/h1-14H,15H2,(H,24,26)
InChIKeyPAVJKUNTOGFRCW-UHFFFAOYSA-N
MW419.39 g/mol
LogP3.34
Rot. Bonds8

About [4-[[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate

[4-[[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate (PubChem CID 1165546) has the molecular formula C22H17N3O6 and a molecular weight of 419.39 g/mol. Its IUPAC name is [4-[[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate.

Molecular Properties

Compound Name[4-[[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
PubChem CID1165546
Molecular FormulaC22H17N3O6
Molecular Weight419.39 g/mol
Exact Mass419.11
IUPAC Name[4-[[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
SMILESO=C(COc1ccccc1[N+](=O)[O-])NN=Cc1ccc(OC(=O)c2ccccc2)cc1
InChIInChI=1S/C22H17N3O6/c26-21(15-30-20-9-5-4-8-19(20)25(28)29)24-23-14-16-10-12-18(13-11-16)31-22(27)17-6-2-1-3-7-17/h1-14H,15H2,(H,24,26)
InChIKeyPAVJKUNTOGFRCW-UHFFFAOYSA-N
XLogP3.34
TPSA120.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.39
LogP ≤ 53.34
H-Bond Donors ≤ 51
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(Z)-[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 6268240
[4-[[[2-(2-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 4249598
[4-[(Z)-[[3-[(2Z)-2-[(4-benzoyloxyphenyl)methylidene]hydrazinyl]-3-oxopropanoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 6088439
[4-[(Z)-[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 6271641
N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 136757938
[4-bromo-2-[(Z)-[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 6065706
N-[(Z)-(2-ethoxyphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 7332490
[4-[(Z)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 6025641
[2-methoxy-4-[(Z)-[[2-(4-methyl-2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 41031518
[4-[[[6-[2-[(4-benzoyloxyphenyl)methylidene]hydrazinyl]-6-oxohexanoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 4631127
[3-[[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 5129219
N-[(Z)-(3-bromophenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 7038077

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate?
The IUPAC name of [4-[[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate (CID 1165546) is [4-[[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate.
What is the SMILES notation for [4-[[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate?
The canonical SMILES for [4-[[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate is O=C(COc1ccccc1[N+](=O)[O-])NN=Cc1ccc(OC(=O)c2ccccc2)cc1.
What is the InChIKey of [4-[[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate?
The InChIKey is PAVJKUNTOGFRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O6/c26-21(15-30-20-9-5-4-8-19(20)25(28)29)24-23-14-16-10-12-18(13-11-16)31-22(27)17-6-2-1-3-7-17/h1-14H,15H2,(H,24,26).
What are the key properties of [4-[[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate?
[4-[[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate has a molecular weight of 419.39 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate is sourced from PubChem (CID 1165546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).