3-(cyanomethyl)-N-propan-2-ylazetidine-1-carboxamide

C9H15N3O — CID 130335583

IUPAC3-(cyanomethyl)-N-propan-2-ylazetidine-1-carboxamide
SMILESCC(C)NC(=O)N1CC(CC#N)C1
InChIInChI=1S/C9H15N3O/c1-7(2)11-9(13)12-5-8(6-12)3-4-10/h7-8H,3,5-6H2,1-2H3,(H,11,13)
InChIKeyPZYQUFURAGDJBP-UHFFFAOYSA-N
MW181.24 g/mol
LogP0.95
Rot. Bonds2

About 3-(cyanomethyl)-N-propan-2-ylazetidine-1-carboxamide

3-(cyanomethyl)-N-propan-2-ylazetidine-1-carboxamide (PubChem CID 130335583) has the molecular formula C9H15N3O and a molecular weight of 181.24 g/mol. Its IUPAC name is 3-(cyanomethyl)-N-propan-2-ylazetidine-1-carboxamide.

Molecular Properties

Compound Name3-(cyanomethyl)-N-propan-2-ylazetidine-1-carboxamide
PubChem CID130335583
Molecular FormulaC9H15N3O
Molecular Weight181.24 g/mol
Exact Mass181.12
IUPAC Name3-(cyanomethyl)-N-propan-2-ylazetidine-1-carboxamide
SMILESCC(C)NC(=O)N1CC(CC#N)C1
InChIInChI=1S/C9H15N3O/c1-7(2)11-9(13)12-5-8(6-12)3-4-10/h7-8H,3,5-6H2,1-2H3,(H,11,13)
InChIKeyPZYQUFURAGDJBP-UHFFFAOYSA-N
XLogP0.95
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(cyanomethyl)-N-propan-2-ylazetidine-1-carboxamide?
The IUPAC name of 3-(cyanomethyl)-N-propan-2-ylazetidine-1-carboxamide (CID 130335583) is 3-(cyanomethyl)-N-propan-2-ylazetidine-1-carboxamide.
What is the SMILES notation for 3-(cyanomethyl)-N-propan-2-ylazetidine-1-carboxamide?
The canonical SMILES for 3-(cyanomethyl)-N-propan-2-ylazetidine-1-carboxamide is CC(C)NC(=O)N1CC(CC#N)C1.
What is the InChIKey of 3-(cyanomethyl)-N-propan-2-ylazetidine-1-carboxamide?
The InChIKey is PZYQUFURAGDJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O/c1-7(2)11-9(13)12-5-8(6-12)3-4-10/h7-8H,3,5-6H2,1-2H3,(H,11,13).
What are the key properties of 3-(cyanomethyl)-N-propan-2-ylazetidine-1-carboxamide?
3-(cyanomethyl)-N-propan-2-ylazetidine-1-carboxamide has a molecular weight of 181.24 g/mol, XLogP of 0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyanomethyl)-N-propan-2-ylazetidine-1-carboxamide is sourced from PubChem (CID 130335583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).