acetonitrile;tert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate

C12H17N3O2 — CID 157481942

IUPACacetonitrile;tert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate
SMILESCC#N.CC(C)(C)OC(=O)N1CC(=CC#N)C1
InChIInChI=1S/C10H14N2O2.C2H3N/c1-10(2,3)14-9(13)12-6-8(7-12)4-5-11;1-2-3/h4H,6-7H2,1-3H3;1H3
InChIKeyBWGKQJAJRATGRW-UHFFFAOYSA-N
MW235.29 g/mol
LogP2.22
Rot. Bonds

About acetonitrile;tert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate

acetonitrile;tert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate (PubChem CID 157481942) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is acetonitrile;tert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate.

Molecular Properties

Compound Nameacetonitrile;tert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate
PubChem CID157481942
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Nameacetonitrile;tert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate
SMILESCC#N.CC(C)(C)OC(=O)N1CC(=CC#N)C1
InChIInChI=1S/C10H14N2O2.C2H3N/c1-10(2,3)14-9(13)12-6-8(7-12)4-5-11;1-2-3/h4H,6-7H2,1-3H3;1H3
InChIKeyBWGKQJAJRATGRW-UHFFFAOYSA-N
XLogP2.22
TPSA77.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(cyanomethylidene)pyrrolidine-1-carboxylate
CID 67451704
tert-butyl 6-(cyanomethylidene)-1,4-oxazepane-4-carboxylate
CID 171640499
[3-(cyanomethylidene)azetidin-1-yl] 2,2-dimethylpropanoate
CID 174764107
tert-butyl (3E)-4-[tert-butyl(dimethyl)silyl]oxy-3-(cyanomethylidene)piperidine-1-carboxylate
CID 23138876
tert-butyl 3-(3-aminopropylidene)azetidine-1-carboxylate
CID 126844512
tert-butyl 3-methylideneazetidine-1-carboxylate
CID 55269097
tert-butyl (4Z)-4-(cyanomethylidene)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 142582625
tert-butyl 4-cyano-3-oxopiperidine-1-carboxylate
CID 71695402
tert-butyl 5-cyano-4-hydroxy-3,6-dihydro-2H-pyridine-1-carboxylate
CID 57447316
tert-butyl 3-[(4-amino-2,6-difluorophenyl)methylidene]azetidine-1-carboxylate
CID 118903327
tert-butyl 3,5-dioxopiperidine-1-carboxylate;hydrochloride
CID 170354095
tert-butyl 6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 59529950

Frequently Asked Questions

What is the IUPAC name of acetonitrile;tert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate?
The IUPAC name of acetonitrile;tert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate (CID 157481942) is acetonitrile;tert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate.
What is the SMILES notation for acetonitrile;tert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate?
The canonical SMILES for acetonitrile;tert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate is CC#N.CC(C)(C)OC(=O)N1CC(=CC#N)C1.
What is the InChIKey of acetonitrile;tert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate?
The InChIKey is BWGKQJAJRATGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2.C2H3N/c1-10(2,3)14-9(13)12-6-8(7-12)4-5-11;1-2-3/h4H,6-7H2,1-3H3;1H3.
What are the key properties of acetonitrile;tert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate?
acetonitrile;tert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate has a molecular weight of 235.29 g/mol, XLogP of 2.22, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;tert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate is sourced from PubChem (CID 157481942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).