1-(2-methylphenyl)diazetidine;hydrate

C9H14N2O — CID 142118290

IUPAC1-(2-methylphenyl)diazetidine;hydrate
SMILESCc1ccccc1N1CCN1.O
InChIInChI=1S/C9H12N2.H2O/c1-8-4-2-3-5-9(8)11-7-6-10-11;/h2-5,10H,6-7H2,1H3;1H2
InChIKeyTWNDAVCWKUTUHC-UHFFFAOYSA-N
MW166.22 g/mol
LogP0.49
Rot. Bonds1

About 1-(2-methylphenyl)diazetidine;hydrate

1-(2-methylphenyl)diazetidine;hydrate (PubChem CID 142118290) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 1-(2-methylphenyl)diazetidine;hydrate.

Molecular Properties

Compound Name1-(2-methylphenyl)diazetidine;hydrate
PubChem CID142118290
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name1-(2-methylphenyl)diazetidine;hydrate
SMILESCc1ccccc1N1CCN1.O
InChIInChI=1S/C9H12N2.H2O/c1-8-4-2-3-5-9(8)11-7-6-10-11;/h2-5,10H,6-7H2,1H3;1H2
InChIKeyTWNDAVCWKUTUHC-UHFFFAOYSA-N
XLogP0.49
TPSA46.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)diazetidine;hydrate?
The IUPAC name of 1-(2-methylphenyl)diazetidine;hydrate (CID 142118290) is 1-(2-methylphenyl)diazetidine;hydrate.
What is the SMILES notation for 1-(2-methylphenyl)diazetidine;hydrate?
The canonical SMILES for 1-(2-methylphenyl)diazetidine;hydrate is Cc1ccccc1N1CCN1.O.
What is the InChIKey of 1-(2-methylphenyl)diazetidine;hydrate?
The InChIKey is TWNDAVCWKUTUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2.H2O/c1-8-4-2-3-5-9(8)11-7-6-10-11;/h2-5,10H,6-7H2,1H3;1H2.
What are the key properties of 1-(2-methylphenyl)diazetidine;hydrate?
1-(2-methylphenyl)diazetidine;hydrate has a molecular weight of 166.22 g/mol, XLogP of 0.49, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)diazetidine;hydrate is sourced from PubChem (CID 142118290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).