3-[(Z)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]-4-nitrophenolate

C16H14N3O5- — CID 6921972

IUPAC3-[(Z)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]-4-nitrophenolate
SMILESCc1cccc(OCC(=O)N/N=C\c2cc([O-])ccc2[N+](=O)[O-])c1
InChIInChI=1S/C16H15N3O5/c1-11-3-2-4-14(7-11)24-10-16(21)18-17-9-12-8-13(20)5-6-15(12)19(22)23/h2-9,20H,10H2,1H3,(H,18,21)/p-1/b17-9-
InChIKeyHNIVOHJLGIBTBD-MFOYZWKCSA-M
MW328.30 g/mol
LogP1.51
Rot. Bonds6

About 3-[(Z)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]-4-nitrophenolate

3-[(Z)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]-4-nitrophenolate (PubChem CID 6921972) has the molecular formula C16H14N3O5- and a molecular weight of 328.30 g/mol. Its IUPAC name is 3-[(Z)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]-4-nitrophenolate.

Molecular Properties

Compound Name3-[(Z)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]-4-nitrophenolate
PubChem CID6921972
Molecular FormulaC16H14N3O5-
Molecular Weight328.30 g/mol
Exact Mass328.09
IUPAC Name3-[(Z)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]-4-nitrophenolate
SMILESCc1cccc(OCC(=O)N/N=C\c2cc([O-])ccc2[N+](=O)[O-])c1
InChIInChI=1S/C16H15N3O5/c1-11-3-2-4-14(7-11)24-10-16(21)18-17-9-12-8-13(20)5-6-15(12)19(22)23/h2-9,20H,10H2,1H3,(H,18,21)/p-1/b17-9-
InChIKeyHNIVOHJLGIBTBD-MFOYZWKCSA-M
XLogP1.51
TPSA116.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.30
LogP ≤ 51.51
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

2-(3,5-dimethylphenoxy)-N-[(2-nitrophenyl)methylideneamino]acetamide
CID 966519
N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2-(3-methylphenoxy)acetamide
CID 135533086
3-[(E)-[[2-(4-chloro-2-methylphenoxy)acetyl]hydrazinylidene]methyl]-4-nitrophenolate
CID 7334056
2-(3-chlorophenoxy)-N-[(5-hydroxy-2-nitrophenyl)methylideneamino]acetamide
CID 5084295
N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-2-(3-methylphenoxy)acetamide
CID 135852675
2-(3-chlorophenoxy)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide
CID 7039264
N-[(2-hydroxy-4-methylphenyl)methylideneamino]-2-(3-nitrophenoxy)acetamide
CID 758737
2-(3-methylphenoxy)-N-[(2,4,6-trimethylphenyl)methylideneamino]acetamide
CID 968480
2-(4-chloro-3-methylphenoxy)-N-[(Z)-(5-hydroxy-2-nitrophenyl)methylideneamino]acetamide
CID 40520553
2-(3-methylphenoxy)-N-(2-nitrophenyl)acetamide
CID 4531468
2-(4-tert-butylphenoxy)-N-[(E)-(5-hydroxy-2-nitrophenyl)methylideneamino]acetamide
CID 25251574
N-[(Z)-(3-methylphenyl)methylideneamino]-2-phenoxyacetamide
CID 5418273

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]-4-nitrophenolate?
The IUPAC name of 3-[(Z)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]-4-nitrophenolate (CID 6921972) is 3-[(Z)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]-4-nitrophenolate.
What is the SMILES notation for 3-[(Z)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]-4-nitrophenolate?
The canonical SMILES for 3-[(Z)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]-4-nitrophenolate is Cc1cccc(OCC(=O)N/N=C\c2cc([O-])ccc2[N+](=O)[O-])c1.
What is the InChIKey of 3-[(Z)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]-4-nitrophenolate?
The InChIKey is HNIVOHJLGIBTBD-MFOYZWKCSA-M. The full InChI is InChI=1S/C16H15N3O5/c1-11-3-2-4-14(7-11)24-10-16(21)18-17-9-12-8-13(20)5-6-15(12)19(22)23/h2-9,20H,10H2,1H3,(H,18,21)/p-1/b17-9-.
What are the key properties of 3-[(Z)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]-4-nitrophenolate?
3-[(Z)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]-4-nitrophenolate has a molecular weight of 328.30 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]-4-nitrophenolate is sourced from PubChem (CID 6921972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).