1-propan-2-ylazetidine-3-carbaldehyde

C7H13NO — CID 22896263

IUPAC1-propan-2-ylazetidine-3-carbaldehyde
SMILESCC(C)N1CC(C=O)C1
InChIInChI=1S/C7H13NO/c1-6(2)8-3-7(4-8)5-9/h5-7H,3-4H2,1-2H3
InChIKeyITVAFSHEHSZRAF-UHFFFAOYSA-N
MW127.19 g/mol
LogP0.53
Rot. Bonds2

About 1-propan-2-ylazetidine-3-carbaldehyde

1-propan-2-ylazetidine-3-carbaldehyde (PubChem CID 22896263) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is 1-propan-2-ylazetidine-3-carbaldehyde.

Molecular Properties

Compound Name1-propan-2-ylazetidine-3-carbaldehyde
PubChem CID22896263
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC Name1-propan-2-ylazetidine-3-carbaldehyde
SMILESCC(C)N1CC(C=O)C1
InChIInChI=1S/C7H13NO/c1-6(2)8-3-7(4-8)5-9/h5-7H,3-4H2,1-2H3
InChIKeyITVAFSHEHSZRAF-UHFFFAOYSA-N
XLogP0.53
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-1-propan-2-ylazetidin-3-amine
CID 22952913
3,4-dimethyl-1-propan-2-ylpyrrolidine
CID 20737893
3-methylsulfinyl-1-propan-2-ylazetidine
CID 122414297
(3R)-5-oxo-1-propan-2-ylpyrrolidine-3-carbaldehyde
CID 97182050
4-propan-2-ylmorpholine-2-carbaldehyde
CID 130591094
2-(3-formylpiperidin-1-yl)propanenitrile
CID 62656200
3,5-dimethyl-1-propan-2-ylpiperidin-4-one
CID 59563444
1-propan-2-ylazetidin-3-amine;hydrochloride
CID 134588428
(1S,5R)-6-methyl-3-propan-2-yl-3-azabicyclo[3.1.0]hexane
CID 58030182
(3R,6R)-3,6-dimethyl-1-propan-2-ylazepane
CID 174341942
3-methyl-1-(1-propan-2-ylazetidin-3-yl)butan-2-one
CID 147367258
(1-propan-2-ylazetidin-3-yl)urea
CID 130678981

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-ylazetidine-3-carbaldehyde?
The IUPAC name of 1-propan-2-ylazetidine-3-carbaldehyde (CID 22896263) is 1-propan-2-ylazetidine-3-carbaldehyde.
What is the SMILES notation for 1-propan-2-ylazetidine-3-carbaldehyde?
The canonical SMILES for 1-propan-2-ylazetidine-3-carbaldehyde is CC(C)N1CC(C=O)C1.
What is the InChIKey of 1-propan-2-ylazetidine-3-carbaldehyde?
The InChIKey is ITVAFSHEHSZRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO/c1-6(2)8-3-7(4-8)5-9/h5-7H,3-4H2,1-2H3.
What are the key properties of 1-propan-2-ylazetidine-3-carbaldehyde?
1-propan-2-ylazetidine-3-carbaldehyde has a molecular weight of 127.19 g/mol, XLogP of 0.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-ylazetidine-3-carbaldehyde is sourced from PubChem (CID 22896263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).