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

C15H14N4O4 — CID 2944731

IUPAC[[amino(pyridin-4-yl)methylidene]amino] 2-(4-nitrophenyl)propanoate
SMILESCC(C(=O)ON=C(N)c1ccncc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H14N4O4/c1-10(11-2-4-13(5-3-11)19(21)22)15(20)23-18-14(16)12-6-8-17-9-7-12/h2-10H,1H3,(H2,16,18)
InChIKeyWKPCJXIIWRLVCC-UHFFFAOYSA-N
MW314.30 g/mol
LogP1.96
Rot. Bonds5

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

[[amino(pyridin-4-yl)methylidene]amino] 2-(4-nitrophenyl)propanoate (PubChem CID 2944731) has the molecular formula C15H14N4O4 and a molecular weight of 314.30 g/mol. Its IUPAC name is [[amino(pyridin-4-yl)methylidene]amino] 2-(4-nitrophenyl)propanoate.

Molecular Properties

Compound Name[[amino(pyridin-4-yl)methylidene]amino] 2-(4-nitrophenyl)propanoate
PubChem CID2944731
Molecular FormulaC15H14N4O4
Molecular Weight314.30 g/mol
Exact Mass314.10
IUPAC Name[[amino(pyridin-4-yl)methylidene]amino] 2-(4-nitrophenyl)propanoate
SMILESCC(C(=O)ON=C(N)c1ccncc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H14N4O4/c1-10(11-2-4-13(5-3-11)19(21)22)15(20)23-18-14(16)12-6-8-17-9-7-12/h2-10H,1H3,(H2,16,18)
InChIKeyWKPCJXIIWRLVCC-UHFFFAOYSA-N
XLogP1.96
TPSA120.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 51.96
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

[(E)-[amino-(4-bromophenyl)methylidene]amino] (2S)-2-(4-nitrophenyl)propanoate
CID 6554762
[(E)-[amino(pyridin-4-yl)methylidene]amino] 2-(4-nitrophenyl)acetate
CID 6378092
[(Z)-[amino(pyridin-4-yl)methylidene]amino] 4-nitrobenzenesulfonate
CID 5348291
[[amino(pyridin-4-yl)methylidene]amino] 3-nitrobenzoate
CID 4543476
[[amino-(4-nitrophenyl)methylidene]amino] hydrogen carbonate
CID 91326336
[[amino-(4-nitrophenyl)methylidene]amino] 2-(4-methoxyphenoxy)propanoate
CID 2952205
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] butanoate
CID 19298176
[(E)-[amino-(4-nitrophenyl)methylidene]amino] (2S)-2-(3-chlorophenoxy)propanoate
CID 6343568
N-[2-hydroxy-2-(4-nitrophenyl)ethyl]pyridine-4-carboxamide
CID 43004373
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 2-ethylpyrazole-3-carboxylate
CID 19294205
4-nitro-N-(1-pyridin-4-ylethyl)benzamide
CID 17330712
4-nitropyridine;hydrate
CID 132647818

Frequently Asked Questions

What is the IUPAC name of [[amino(pyridin-4-yl)methylidene]amino] 2-(4-nitrophenyl)propanoate?
The IUPAC name of [[amino(pyridin-4-yl)methylidene]amino] 2-(4-nitrophenyl)propanoate (CID 2944731) is [[amino(pyridin-4-yl)methylidene]amino] 2-(4-nitrophenyl)propanoate.
What is the SMILES notation for [[amino(pyridin-4-yl)methylidene]amino] 2-(4-nitrophenyl)propanoate?
The canonical SMILES for [[amino(pyridin-4-yl)methylidene]amino] 2-(4-nitrophenyl)propanoate is CC(C(=O)ON=C(N)c1ccncc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [[amino(pyridin-4-yl)methylidene]amino] 2-(4-nitrophenyl)propanoate?
The InChIKey is WKPCJXIIWRLVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O4/c1-10(11-2-4-13(5-3-11)19(21)22)15(20)23-18-14(16)12-6-8-17-9-7-12/h2-10H,1H3,(H2,16,18).
What are the key properties of [[amino(pyridin-4-yl)methylidene]amino] 2-(4-nitrophenyl)propanoate?
[[amino(pyridin-4-yl)methylidene]amino] 2-(4-nitrophenyl)propanoate has a molecular weight of 314.30 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino(pyridin-4-yl)methylidene]amino] 2-(4-nitrophenyl)propanoate is sourced from PubChem (CID 2944731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).