3,4-dihydro-2H-pyrrole;hydrate

C4H9NO — CID 141256161

IUPAC3,4-dihydro-2H-pyrrole;hydrate
SMILESC1=NCCC1.O
InChIInChI=1S/C4H7N.H2O/c1-2-4-5-3-1;/h3H,1-2,4H2;1H2
InChIKeyFZMLVSCWKBMMKZ-UHFFFAOYSA-N
MW87.12 g/mol
LogP0.03
Rot. Bonds

About 3,4-dihydro-2H-pyrrole;hydrate

3,4-dihydro-2H-pyrrole;hydrate (PubChem CID 141256161) has the molecular formula C4H9NO and a molecular weight of 87.12 g/mol. Its IUPAC name is 3,4-dihydro-2H-pyrrole;hydrate.

Molecular Properties

Compound Name3,4-dihydro-2H-pyrrole;hydrate
PubChem CID141256161
Molecular FormulaC4H9NO
Molecular Weight87.12 g/mol
Exact Mass87.07
IUPAC Name3,4-dihydro-2H-pyrrole;hydrate
SMILESC1=NCCC1.O
InChIInChI=1S/C4H7N.H2O/c1-2-4-5-3-1;/h3H,1-2,4H2;1H2
InChIKeyFZMLVSCWKBMMKZ-UHFFFAOYSA-N
XLogP0.03
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50087.12
LogP ≤ 50.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-pyrrole;hydrate?
The IUPAC name of 3,4-dihydro-2H-pyrrole;hydrate (CID 141256161) is 3,4-dihydro-2H-pyrrole;hydrate.
What is the SMILES notation for 3,4-dihydro-2H-pyrrole;hydrate?
The canonical SMILES for 3,4-dihydro-2H-pyrrole;hydrate is C1=NCCC1.O.
What is the InChIKey of 3,4-dihydro-2H-pyrrole;hydrate?
The InChIKey is FZMLVSCWKBMMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7N.H2O/c1-2-4-5-3-1;/h3H,1-2,4H2;1H2.
What are the key properties of 3,4-dihydro-2H-pyrrole;hydrate?
3,4-dihydro-2H-pyrrole;hydrate has a molecular weight of 87.12 g/mol, XLogP of 0.03, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-pyrrole;hydrate is sourced from PubChem (CID 141256161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).