[(E)-[amino-(3-nitrophenyl)methylidene]amino] 2-(4-methylphenoxy)acetate

C16H15N3O5 — CID 6034101

IUPAC[(E)-[amino-(3-nitrophenyl)methylidene]amino] 2-(4-methylphenoxy)acetate
SMILESCc1ccc(OCC(=O)O/N=C(/N)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H15N3O5/c1-11-5-7-14(8-6-11)23-10-15(20)24-18-16(17)12-3-2-4-13(9-12)19(21)22/h2-9H,10H2,1H3,(H2,17,18)
InChIKeyLLZLYKBAKLVIMP-UHFFFAOYSA-N
MW329.31 g/mol
LogP2.15
Rot. Bonds6

About [(E)-[amino-(3-nitrophenyl)methylidene]amino] 2-(4-methylphenoxy)acetate

[(E)-[amino-(3-nitrophenyl)methylidene]amino] 2-(4-methylphenoxy)acetate (PubChem CID 6034101) has the molecular formula C16H15N3O5 and a molecular weight of 329.31 g/mol. Its IUPAC name is [(E)-[amino-(3-nitrophenyl)methylidene]amino] 2-(4-methylphenoxy)acetate.

Molecular Properties

Compound Name[(E)-[amino-(3-nitrophenyl)methylidene]amino] 2-(4-methylphenoxy)acetate
PubChem CID6034101
Molecular FormulaC16H15N3O5
Molecular Weight329.31 g/mol
Exact Mass329.10
IUPAC Name[(E)-[amino-(3-nitrophenyl)methylidene]amino] 2-(4-methylphenoxy)acetate
SMILESCc1ccc(OCC(=O)O/N=C(/N)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H15N3O5/c1-11-5-7-14(8-6-11)23-10-15(20)24-18-16(17)12-3-2-4-13(9-12)19(21)22/h2-9H,10H2,1H3,(H2,17,18)
InChIKeyLLZLYKBAKLVIMP-UHFFFAOYSA-N
XLogP2.15
TPSA117.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(E)-[amino-(3-nitrophenyl)methylidene]amino] 2-(4-methylphenoxy)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[[amino-(3-nitrophenyl)methylidene]amino] 2-(2-chlorophenoxy)acetate
CID 2869264
[[amino-(3-nitrophenyl)methylidene]amino] 2-(2-bromo-4-propan-2-ylphenoxy)acetate
CID 2943678
[[amino-(4-chlorophenyl)methylidene]amino] 2-(4-nitrophenoxy)acetate
CID 2204314
[[amino-(4-methylphenyl)methylidene]amino] 2-(4-chlorophenoxy)acetate
CID 5000485
[[amino-(3-nitrophenyl)methylidene]amino] 4-acetyloxybenzoate
CID 2977145
2-(4-nitrophenoxy)ethyl 2-(4-methylphenoxy)acetate
CID 2414866
[[amino-(4-nitrophenyl)methylidene]amino] 2-(2,3,5-trimethylphenoxy)acetate
CID 2935449
[[amino(phenyl)methylidene]amino] 2-(3,4-dimethylphenoxy)acetate
CID 2957050
[(E)-[amino-(2-chlorophenyl)methylidene]amino] 2-(4-methylphenoxy)acetate
CID 6243258
N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-3-nitrobenzamide
CID 99994913
N-[1-(4-methylphenoxy)propan-2-yl]-3-nitrobenzamide
CID 132650571
[[amino-(3-nitrophenyl)methylidene]amino] 3-chloro-4-methylbenzoate
CID 2911415

Frequently Asked Questions

What is the IUPAC name of [(E)-[amino-(3-nitrophenyl)methylidene]amino] 2-(4-methylphenoxy)acetate?
The IUPAC name of [(E)-[amino-(3-nitrophenyl)methylidene]amino] 2-(4-methylphenoxy)acetate (CID 6034101) is [(E)-[amino-(3-nitrophenyl)methylidene]amino] 2-(4-methylphenoxy)acetate.
What is the SMILES notation for [(E)-[amino-(3-nitrophenyl)methylidene]amino] 2-(4-methylphenoxy)acetate?
The canonical SMILES for [(E)-[amino-(3-nitrophenyl)methylidene]amino] 2-(4-methylphenoxy)acetate is Cc1ccc(OCC(=O)O/N=C(/N)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of [(E)-[amino-(3-nitrophenyl)methylidene]amino] 2-(4-methylphenoxy)acetate?
The InChIKey is LLZLYKBAKLVIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O5/c1-11-5-7-14(8-6-11)23-10-15(20)24-18-16(17)12-3-2-4-13(9-12)19(21)22/h2-9H,10H2,1H3,(H2,17,18).
What are the key properties of [(E)-[amino-(3-nitrophenyl)methylidene]amino] 2-(4-methylphenoxy)acetate?
[(E)-[amino-(3-nitrophenyl)methylidene]amino] 2-(4-methylphenoxy)acetate has a molecular weight of 329.31 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[amino-(3-nitrophenyl)methylidene]amino] 2-(4-methylphenoxy)acetate is sourced from PubChem (CID 6034101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).