phenyl 3-[(2,6-diamino-3-pyridinyl)diazenyl]propanoate

C14H15N5O2 — CID 175516329

IUPACphenyl 3-[(2,6-diamino-3-pyridinyl)diazenyl]propanoate
SMILESNc1ccc(/N=N/CCC(=O)Oc2ccccc2)c(N)n1
InChIInChI=1S/C14H15N5O2/c15-12-7-6-11(14(16)18-12)19-17-9-8-13(20)21-10-4-2-1-3-5-10/h1-7H,8-9H2,(H4,15,16,18)/b19-17+
InChIKeyLDUJOAAEOGVXLE-HTXNQAPBSA-N
MW285.31 g/mol
LogP2.33
Rot. Bonds5

About phenyl 3-[(2,6-diamino-3-pyridinyl)diazenyl]propanoate

phenyl 3-[(2,6-diamino-3-pyridinyl)diazenyl]propanoate (PubChem CID 175516329) has the molecular formula C14H15N5O2 and a molecular weight of 285.31 g/mol. Its IUPAC name is phenyl 3-[(2,6-diamino-3-pyridinyl)diazenyl]propanoate.

Molecular Properties

Compound Namephenyl 3-[(2,6-diamino-3-pyridinyl)diazenyl]propanoate
PubChem CID175516329
Molecular FormulaC14H15N5O2
Molecular Weight285.31 g/mol
Exact Mass285.12
IUPAC Namephenyl 3-[(2,6-diamino-3-pyridinyl)diazenyl]propanoate
SMILESNc1ccc(/N=N/CCC(=O)Oc2ccccc2)c(N)n1
InChIInChI=1S/C14H15N5O2/c15-12-7-6-11(14(16)18-12)19-17-9-8-13(20)21-10-4-2-1-3-5-10/h1-7H,8-9H2,(H4,15,16,18)/b19-17+
InChIKeyLDUJOAAEOGVXLE-HTXNQAPBSA-N
XLogP2.33
TPSA115.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-[(2,6-diamino-3-pyridinyl)diazenyl]phenyl] acetate
CID 164909288
3-phenyldiazenylpyridine-2,6-diamine;hydrate
CID 139146043
phenyl 3-aminopropanoate;hydrochloride
CID 67243612
[2-[2-[(2,6-diamino-3-pyridinyl)diazenyl]phenoxy]-2-oxoethyl] 2,2-dimethylpropanoate
CID 164909063
diphenyl nonanedioate
CID 18428919
[2-[(2,6-diamino-3-pyridinyl)diazenyl]phenyl] 3,5-dimethylheptanoate
CID 174266374
CID 70464798
CID 70464798
phenyl 4-aminobutanoate
CID 54753951
phenyl butanoate
CID 20354
(4-phenoxyphenyl) 3-aminopropanoate
CID 94272044
phenyl 2-selanylacetate
CID 174249881
alumane;phenyl butanoate
CID 174579212

Frequently Asked Questions

What is the IUPAC name of phenyl 3-[(2,6-diamino-3-pyridinyl)diazenyl]propanoate?
The IUPAC name of phenyl 3-[(2,6-diamino-3-pyridinyl)diazenyl]propanoate (CID 175516329) is phenyl 3-[(2,6-diamino-3-pyridinyl)diazenyl]propanoate.
What is the SMILES notation for phenyl 3-[(2,6-diamino-3-pyridinyl)diazenyl]propanoate?
The canonical SMILES for phenyl 3-[(2,6-diamino-3-pyridinyl)diazenyl]propanoate is Nc1ccc(/N=N/CCC(=O)Oc2ccccc2)c(N)n1.
What is the InChIKey of phenyl 3-[(2,6-diamino-3-pyridinyl)diazenyl]propanoate?
The InChIKey is LDUJOAAEOGVXLE-HTXNQAPBSA-N. The full InChI is InChI=1S/C14H15N5O2/c15-12-7-6-11(14(16)18-12)19-17-9-8-13(20)21-10-4-2-1-3-5-10/h1-7H,8-9H2,(H4,15,16,18)/b19-17+.
What are the key properties of phenyl 3-[(2,6-diamino-3-pyridinyl)diazenyl]propanoate?
phenyl 3-[(2,6-diamino-3-pyridinyl)diazenyl]propanoate has a molecular weight of 285.31 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-[(2,6-diamino-3-pyridinyl)diazenyl]propanoate is sourced from PubChem (CID 175516329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).