tert-butyl formate;5-(methylamino)pyridine-2-carbonitrile

C12H17N3O2 — CID 174436384

IUPACtert-butyl formate;5-(methylamino)pyridine-2-carbonitrile
SMILESCC(C)(C)OC=O.CNc1ccc(C#N)nc1
InChIInChI=1S/C7H7N3.C5H10O2/c1-9-7-3-2-6(4-8)10-5-7;1-5(2,3)7-4-6/h2-3,5,9H,1H3;4H,1-3H3
InChIKeyUDPUOBPYNRUGFB-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.95
Rot. Bonds2

About tert-butyl formate;5-(methylamino)pyridine-2-carbonitrile

tert-butyl formate;5-(methylamino)pyridine-2-carbonitrile (PubChem CID 174436384) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is tert-butyl formate;5-(methylamino)pyridine-2-carbonitrile.

Molecular Properties

Compound Nametert-butyl formate;5-(methylamino)pyridine-2-carbonitrile
PubChem CID174436384
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Nametert-butyl formate;5-(methylamino)pyridine-2-carbonitrile
SMILESCC(C)(C)OC=O.CNc1ccc(C#N)nc1
InChIInChI=1S/C7H7N3.C5H10O2/c1-9-7-3-2-6(4-8)10-5-7;1-5(2,3)7-4-6/h2-3,5,9H,1H3;4H,1-3H3
InChIKeyUDPUOBPYNRUGFB-UHFFFAOYSA-N
XLogP1.95
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl formate;5-piperazin-1-ylpyridine-2-carbonitrile
CID 158770552
5-(2,2,3-trimethylbutylamino)pyridine-2-carbonitrile
CID 102609041
N-(6-cyano-3-pyridinyl)acetamide
CID 59578592
5-(2-methylbutan-2-ylamino)pyridine-2-carbonitrile
CID 115487385
5-[2-(ethylamino)ethylamino]pyridine-2-carbonitrile
CID 115490362
5-(3-methylpentan-3-ylamino)pyridine-2-carbonitrile
CID 106328906
5-[(1-methoxycyclobutyl)methylamino]pyridine-2-carbonitrile
CID 103989784
5-(2-methylprop-2-enylamino)pyridine-2-carbonitrile
CID 114617316
5-[(6-methoxy-3-pyridinyl)amino]pyridine-2-carbonitrile
CID 115487437
5-(3-ethoxypropylamino)pyridine-2-carbonitrile
CID 79840049
5-[(4-ethylcyclohexyl)methylamino]pyridine-2-carbonitrile
CID 115487633
5-(2-methylsulfinylpropylamino)pyridine-2-carbonitrile
CID 115764283

Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;5-(methylamino)pyridine-2-carbonitrile?
The IUPAC name of tert-butyl formate;5-(methylamino)pyridine-2-carbonitrile (CID 174436384) is tert-butyl formate;5-(methylamino)pyridine-2-carbonitrile.
What is the SMILES notation for tert-butyl formate;5-(methylamino)pyridine-2-carbonitrile?
The canonical SMILES for tert-butyl formate;5-(methylamino)pyridine-2-carbonitrile is CC(C)(C)OC=O.CNc1ccc(C#N)nc1.
What is the InChIKey of tert-butyl formate;5-(methylamino)pyridine-2-carbonitrile?
The InChIKey is UDPUOBPYNRUGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3.C5H10O2/c1-9-7-3-2-6(4-8)10-5-7;1-5(2,3)7-4-6/h2-3,5,9H,1H3;4H,1-3H3.
What are the key properties of tert-butyl formate;5-(methylamino)pyridine-2-carbonitrile?
tert-butyl formate;5-(methylamino)pyridine-2-carbonitrile has a molecular weight of 235.29 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;5-(methylamino)pyridine-2-carbonitrile is sourced from PubChem (CID 174436384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).