4-nitro-2-[[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenolate

C18H18N3O5- — CID 6998834

IUPAC4-nitro-2-[[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenolate
SMILESCC(C)c1ccc(OCC(=O)NN=Cc2cc([N+](=O)[O-])ccc2[O-])cc1
InChIInChI=1S/C18H19N3O5/c1-12(2)13-3-6-16(7-4-13)26-11-18(23)20-19-10-14-9-15(21(24)25)5-8-17(14)22/h3-10,12,22H,11H2,1-2H3,(H,20,23)/p-1
InChIKeyHOLOSLXKEXNRKZ-UHFFFAOYSA-M
MW356.36 g/mol
LogP2.32
Rot. Bonds7

About 4-nitro-2-[[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenolate

4-nitro-2-[[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenolate (PubChem CID 6998834) has the molecular formula C18H18N3O5- and a molecular weight of 356.36 g/mol. Its IUPAC name is 4-nitro-2-[[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenolate.

Molecular Properties

Compound Name4-nitro-2-[[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenolate
PubChem CID6998834
Molecular FormulaC18H18N3O5-
Molecular Weight356.36 g/mol
Exact Mass356.13
IUPAC Name4-nitro-2-[[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenolate
SMILESCC(C)c1ccc(OCC(=O)NN=Cc2cc([N+](=O)[O-])ccc2[O-])cc1
InChIInChI=1S/C18H19N3O5/c1-12(2)13-3-6-16(7-4-13)26-11-18(23)20-19-10-14-9-15(21(24)25)5-8-17(14)22/h3-10,12,22H,11H2,1-2H3,(H,20,23)/p-1
InChIKeyHOLOSLXKEXNRKZ-UHFFFAOYSA-M
XLogP2.32
TPSA116.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.36
LogP ≤ 52.32
H-Bond Donors ≤ 51
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

N-[(Z)-[2-[bis(2-methylpropyl)amino]-5-nitrophenyl]methylideneamino]-2-(4-chlorophenoxy)acetamide
CID 6036793
2-[(Z)-[[4-(4-ethoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-4-nitrophenolate
CID 7311322
2-(4-bromophenoxy)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 135560373
N'-[2-(4-nitrophenoxy)acetyl]-2-(4-propan-2-ylphenoxy)acetohydrazide
CID 4502703
N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-iodophenoxy)acetamide
CID 136824462
2-[4-[(2S)-butan-2-yl]phenoxy]-N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide
CID 135876553
N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-2-(3-chlorophenoxy)acetamide
CID 96881501
N-(2-hydroxy-5-nitrophenyl)-2-(4-propan-2-ylphenoxy)acetamide
CID 17342416
2-(4-nitrophenoxy)-N-[[4-[[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl]methylideneamino]acetamide
CID 3514578
2-[(Z)-[[2-(2,4-dibromo-6-methoxyphenoxy)acetyl]hydrazinylidene]methyl]-4-nitrophenolate
CID 6109313
N-[(Z)-(4-nitrophenyl)methylideneamino]-2-[4-[(2R)-pentan-2-yl]phenoxy]acetamide
CID 5499286
N-[(E)-(2-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-(4-propan-2-ylphenoxy)acetamide
CID 54784583

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-[[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenolate?
The IUPAC name of 4-nitro-2-[[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenolate (CID 6998834) is 4-nitro-2-[[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenolate.
What is the SMILES notation for 4-nitro-2-[[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenolate?
The canonical SMILES for 4-nitro-2-[[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenolate is CC(C)c1ccc(OCC(=O)NN=Cc2cc([N+](=O)[O-])ccc2[O-])cc1.
What is the InChIKey of 4-nitro-2-[[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenolate?
The InChIKey is HOLOSLXKEXNRKZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H19N3O5/c1-12(2)13-3-6-16(7-4-13)26-11-18(23)20-19-10-14-9-15(21(24)25)5-8-17(14)22/h3-10,12,22H,11H2,1-2H3,(H,20,23)/p-1.
What are the key properties of 4-nitro-2-[[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenolate?
4-nitro-2-[[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenolate has a molecular weight of 356.36 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-[[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenolate is sourced from PubChem (CID 6998834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).