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

C16H17N5O2 — CID 164908647

IUPAC[2-[(2,6-diamino-3-pyridinyl)diazenyl]phenyl] cyclobutanecarboxylate
SMILESNc1ccc(/N=N/c2ccccc2OC(=O)C2CCC2)c(N)n1
InChIInChI=1S/C16H17N5O2/c17-14-9-8-12(15(18)19-14)21-20-11-6-1-2-7-13(11)23-16(22)10-4-3-5-10/h1-2,6-10H,3-5H2,(H4,17,18,19)/b21-20+
InChIKeyFBGJJIJZECRPPR-QZQOTICOSA-N
MW311.35 g/mol
LogP3.37
Rot. Bonds4

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

[2-[(2,6-diamino-3-pyridinyl)diazenyl]phenyl] cyclobutanecarboxylate (PubChem CID 164908647) has the molecular formula C16H17N5O2 and a molecular weight of 311.35 g/mol. Its IUPAC name is [2-[(2,6-diamino-3-pyridinyl)diazenyl]phenyl] cyclobutanecarboxylate.

Molecular Properties

Compound Name[2-[(2,6-diamino-3-pyridinyl)diazenyl]phenyl] cyclobutanecarboxylate
PubChem CID164908647
Molecular FormulaC16H17N5O2
Molecular Weight311.35 g/mol
Exact Mass311.14
IUPAC Name[2-[(2,6-diamino-3-pyridinyl)diazenyl]phenyl] cyclobutanecarboxylate
SMILESNc1ccc(/N=N/c2ccccc2OC(=O)C2CCC2)c(N)n1
InChIInChI=1S/C16H17N5O2/c17-14-9-8-12(15(18)19-14)21-20-11-6-1-2-7-13(11)23-16(22)10-4-3-5-10/h1-2,6-10H,3-5H2,(H4,17,18,19)/b21-20+
InChIKeyFBGJJIJZECRPPR-QZQOTICOSA-N
XLogP3.37
TPSA115.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 53.37
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

(2,6-Diamino-5-phenyldiazenyl-3-pyridinyl) 2,2,2-trifluoroacetate
CID 156115398
[2-[[2-Amino-6-[(2-aminoacetyl)amino]-3-pyridinyl]diazenyl]phenyl] 2,2,2-trifluoroacetate
CID 175516437
(4-Hydroxyphenyl) acetate;3-phenyldiazenylpyridine-2,6-diamine;hydrochloride
CID 117597649
[2-[[2-amino-6-[(2-aminoacetyl)amino]-3-pyridinyl]diazenyl]phenyl] (2S)-2-aminopropanoate
CID 164908588
[2-[[2-amino-6-[[(2S)-2-aminopropanoyl]amino]-3-pyridinyl]diazenyl]phenyl] 2-piperidin-1-ylacetate
CID 164908592
[2-[[2-amino-6-[[(2S)-2-aminopropanoyl]amino]-3-pyridinyl]diazenyl]phenyl] (2S)-2-amino-3-methylbutanoate
CID 164908596
(2-Aminophenyl) cyclohexanecarboxylate;pyridine-2,3,6-triamine
CID 164908600
methyl N-[6-amino-3-[(2-methoxyphenyl)diazenyl]-2-pyridinyl]carbamate
CID 164908607
2-amino-N-(5,6-diamino-2-pyridinyl)acetamide;(2-aminophenyl) propanoate
CID 164908608
[2-[[2-Amino-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-pyridinyl]diazenyl]phenyl] cyclopropanecarboxylate
CID 164908611
(2-aminophenyl) 1-methylpiperidine-2-carboxylate;6-N-methylpyridine-2,3,6-triamine
CID 164908612
methyl N-[6-amino-5-[(2-methoxyphenyl)diazenyl]-2-pyridinyl]carbamate
CID 164908614

Frequently Asked Questions

What is the IUPAC name of [2-[(2,6-diamino-3-pyridinyl)diazenyl]phenyl] cyclobutanecarboxylate?
The IUPAC name of [2-[(2,6-diamino-3-pyridinyl)diazenyl]phenyl] cyclobutanecarboxylate (CID 164908647) is [2-[(2,6-diamino-3-pyridinyl)diazenyl]phenyl] cyclobutanecarboxylate.
What is the SMILES notation for [2-[(2,6-diamino-3-pyridinyl)diazenyl]phenyl] cyclobutanecarboxylate?
The canonical SMILES for [2-[(2,6-diamino-3-pyridinyl)diazenyl]phenyl] cyclobutanecarboxylate is Nc1ccc(/N=N/c2ccccc2OC(=O)C2CCC2)c(N)n1.
What is the InChIKey of [2-[(2,6-diamino-3-pyridinyl)diazenyl]phenyl] cyclobutanecarboxylate?
The InChIKey is FBGJJIJZECRPPR-QZQOTICOSA-N. The full InChI is InChI=1S/C16H17N5O2/c17-14-9-8-12(15(18)19-14)21-20-11-6-1-2-7-13(11)23-16(22)10-4-3-5-10/h1-2,6-10H,3-5H2,(H4,17,18,19)/b21-20+.
What are the key properties of [2-[(2,6-diamino-3-pyridinyl)diazenyl]phenyl] cyclobutanecarboxylate?
[2-[(2,6-diamino-3-pyridinyl)diazenyl]phenyl] cyclobutanecarboxylate has a molecular weight of 311.35 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,6-diamino-3-pyridinyl)diazenyl]phenyl] cyclobutanecarboxylate is sourced from PubChem (CID 164908647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).