[(E)-[amino(pyridin-4-yl)methylidene]amino] 2-(4-nitrophenyl)acetate

C14H12N4O4 — CID 6378092

IUPAC[(E)-[amino(pyridin-4-yl)methylidene]amino] 2-(4-nitrophenyl)acetate
SMILESN/C(=N/OC(=O)Cc1ccc([N+](=O)[O-])cc1)c1ccncc1
InChIInChI=1S/C14H12N4O4/c15-14(11-5-7-16-8-6-11)17-22-13(19)9-10-1-3-12(4-2-10)18(20)21/h1-8H,9H2,(H2,15,17)
InChIKeyHWPQAMOKHVILJB-UHFFFAOYSA-N
MW300.27 g/mol
LogP1.40
Rot. Bonds5

About [(E)-[amino(pyridin-4-yl)methylidene]amino] 2-(4-nitrophenyl)acetate

[(E)-[amino(pyridin-4-yl)methylidene]amino] 2-(4-nitrophenyl)acetate (PubChem CID 6378092) has the molecular formula C14H12N4O4 and a molecular weight of 300.27 g/mol. Its IUPAC name is [(E)-[amino(pyridin-4-yl)methylidene]amino] 2-(4-nitrophenyl)acetate.

Molecular Properties

Compound Name[(E)-[amino(pyridin-4-yl)methylidene]amino] 2-(4-nitrophenyl)acetate
PubChem CID6378092
Molecular FormulaC14H12N4O4
Molecular Weight300.27 g/mol
Exact Mass300.09
IUPAC Name[(E)-[amino(pyridin-4-yl)methylidene]amino] 2-(4-nitrophenyl)acetate
SMILESN/C(=N/OC(=O)Cc1ccc([N+](=O)[O-])cc1)c1ccncc1
InChIInChI=1S/C14H12N4O4/c15-14(11-5-7-16-8-6-11)17-22-13(19)9-10-1-3-12(4-2-10)18(20)21/h1-8H,9H2,(H2,15,17)
InChIKeyHWPQAMOKHVILJB-UHFFFAOYSA-N
XLogP1.40
TPSA120.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 51.40
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(pyridin-4-yl)methylidene]amino] 2-(4-nitrophenyl)propanoate
CID 2944731
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] butanoate
CID 19298176
[(Z)-[amino(pyridin-4-yl)methylidene]amino] 4-nitrobenzenesulfonate
CID 5348291
[[1-amino-2-(4-chlorophenyl)ethylidene]amino] 2-(4-nitrophenyl)acetate
CID 2876830
[[amino(pyridin-4-yl)methylidene]amino] 3-nitrobenzoate
CID 4543476
[[amino-(4-nitrophenyl)methylidene]amino] hydrogen carbonate
CID 91326336
1-(4-nitrophenyl)-2-pyridin-4-ylethanone
CID 14291559
[(E)-[amino(pyridin-4-yl)methylidene]amino] 2-thiophen-2-ylacetate
CID 6341393
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 2-(3-methylpyrazol-1-yl)acetate
CID 19294276
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-(4-nitropyrazol-1-yl)propanoate
CID 19298006
[[amino-(4-chlorophenyl)methylidene]amino] 2-(4-nitrophenoxy)acetate
CID 2204314
[[amino(pyridin-3-yl)methylidene]amino] 2-(2-nitrophenyl)acetate
CID 2935904

Frequently Asked Questions

What is the IUPAC name of [(E)-[amino(pyridin-4-yl)methylidene]amino] 2-(4-nitrophenyl)acetate?
The IUPAC name of [(E)-[amino(pyridin-4-yl)methylidene]amino] 2-(4-nitrophenyl)acetate (CID 6378092) is [(E)-[amino(pyridin-4-yl)methylidene]amino] 2-(4-nitrophenyl)acetate.
What is the SMILES notation for [(E)-[amino(pyridin-4-yl)methylidene]amino] 2-(4-nitrophenyl)acetate?
The canonical SMILES for [(E)-[amino(pyridin-4-yl)methylidene]amino] 2-(4-nitrophenyl)acetate is N/C(=N/OC(=O)Cc1ccc([N+](=O)[O-])cc1)c1ccncc1.
What is the InChIKey of [(E)-[amino(pyridin-4-yl)methylidene]amino] 2-(4-nitrophenyl)acetate?
The InChIKey is HWPQAMOKHVILJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O4/c15-14(11-5-7-16-8-6-11)17-22-13(19)9-10-1-3-12(4-2-10)18(20)21/h1-8H,9H2,(H2,15,17).
What are the key properties of [(E)-[amino(pyridin-4-yl)methylidene]amino] 2-(4-nitrophenyl)acetate?
[(E)-[amino(pyridin-4-yl)methylidene]amino] 2-(4-nitrophenyl)acetate has a molecular weight of 300.27 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[amino(pyridin-4-yl)methylidene]amino] 2-(4-nitrophenyl)acetate is sourced from PubChem (CID 6378092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).