[[amino-(4-chlorophenyl)methylidene]amino] 2-(4-nitrophenoxy)acetate

C15H12ClN3O5 — CID 2204314

IUPAC[[amino-(4-chlorophenyl)methylidene]amino] 2-(4-nitrophenoxy)acetate
SMILESNC(=NOC(=O)COc1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1
InChIInChI=1S/C15H12ClN3O5/c16-11-3-1-10(2-4-11)15(17)18-24-14(20)9-23-13-7-5-12(6-8-13)19(21)22/h1-8H,9H2,(H2,17,18)
InChIKeyHOBJQBNVKJSVOR-UHFFFAOYSA-N
MW349.73 g/mol
LogP2.49
Rot. Bonds6

About [[amino-(4-chlorophenyl)methylidene]amino] 2-(4-nitrophenoxy)acetate

[[amino-(4-chlorophenyl)methylidene]amino] 2-(4-nitrophenoxy)acetate (PubChem CID 2204314) has the molecular formula C15H12ClN3O5 and a molecular weight of 349.73 g/mol. Its IUPAC name is [[amino-(4-chlorophenyl)methylidene]amino] 2-(4-nitrophenoxy)acetate.

Molecular Properties

Compound Name[[amino-(4-chlorophenyl)methylidene]amino] 2-(4-nitrophenoxy)acetate
PubChem CID2204314
Molecular FormulaC15H12ClN3O5
Molecular Weight349.73 g/mol
Exact Mass349.05
IUPAC Name[[amino-(4-chlorophenyl)methylidene]amino] 2-(4-nitrophenoxy)acetate
SMILESNC(=NOC(=O)COc1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1
InChIInChI=1S/C15H12ClN3O5/c16-11-3-1-10(2-4-11)15(17)18-24-14(20)9-23-13-7-5-12(6-8-13)19(21)22/h1-8H,9H2,(H2,17,18)
InChIKeyHOBJQBNVKJSVOR-UHFFFAOYSA-N
XLogP2.49
TPSA117.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.73
LogP ≤ 52.49
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'}

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Related Compounds

[[amino-(4-methylphenyl)methylidene]amino] 2-(4-chlorophenoxy)acetate
CID 5000485
[[amino-(4-chlorophenyl)methylidene]amino] 2-(4-bromophenoxy)acetate
CID 2885364
[[amino-(4-chlorophenyl)methylidene]amino] 2-(4-ethylphenoxy)acetate
CID 2913363
[(Z)-[amino-(4-chlorophenyl)methylidene]amino] 2-naphthalen-2-yloxyacetate
CID 5348667
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] butanoate
CID 19298176
[(E)-[amino-(3-nitrophenyl)methylidene]amino] 2-(4-methylphenoxy)acetate
CID 6034101
[[amino-(4-nitrophenyl)methylidene]amino] 4-(2,4-dichlorophenoxy)butanoate
CID 2961086
[[amino-(4-nitrophenyl)methylidene]amino] 2-(2,3,5-trimethylphenoxy)acetate
CID 2935449
[[amino-(4-chlorophenyl)methylidene]amino] 2-(3-methylphenoxy)acetate
CID 2885323
[[amino(pyridin-3-yl)methylidene]amino] 2-(4-chlorophenoxy)acetate
CID 3821505
[[amino-(4-nitrophenyl)methylidene]amino] 4-butoxybenzoate
CID 2977421
[[amino-(4-nitrophenyl)methylidene]amino] hydrogen carbonate
CID 91326336

Frequently Asked Questions

What is the IUPAC name of [[amino-(4-chlorophenyl)methylidene]amino] 2-(4-nitrophenoxy)acetate?
The IUPAC name of [[amino-(4-chlorophenyl)methylidene]amino] 2-(4-nitrophenoxy)acetate (CID 2204314) is [[amino-(4-chlorophenyl)methylidene]amino] 2-(4-nitrophenoxy)acetate.
What is the SMILES notation for [[amino-(4-chlorophenyl)methylidene]amino] 2-(4-nitrophenoxy)acetate?
The canonical SMILES for [[amino-(4-chlorophenyl)methylidene]amino] 2-(4-nitrophenoxy)acetate is NC(=NOC(=O)COc1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1.
What is the InChIKey of [[amino-(4-chlorophenyl)methylidene]amino] 2-(4-nitrophenoxy)acetate?
The InChIKey is HOBJQBNVKJSVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O5/c16-11-3-1-10(2-4-11)15(17)18-24-14(20)9-23-13-7-5-12(6-8-13)19(21)22/h1-8H,9H2,(H2,17,18).
What are the key properties of [[amino-(4-chlorophenyl)methylidene]amino] 2-(4-nitrophenoxy)acetate?
[[amino-(4-chlorophenyl)methylidene]amino] 2-(4-nitrophenoxy)acetate has a molecular weight of 349.73 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-(4-chlorophenyl)methylidene]amino] 2-(4-nitrophenoxy)acetate is sourced from PubChem (CID 2204314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).