1-methyl-2-(2-methylpropyl)pyrrole;hydrate

C9H17NO — CID 174879586

IUPAC1-methyl-2-(2-methylpropyl)pyrrole;hydrate
SMILESCC(C)Cc1cccn1C.O
InChIInChI=1S/C9H15N.H2O/c1-8(2)7-9-5-4-6-10(9)3;/h4-6,8H,7H2,1-3H3;1H2
InChIKeyXCYODAHWRFOKJX-UHFFFAOYSA-N
MW155.24 g/mol
LogP1.40
Rot. Bonds2

About 1-methyl-2-(2-methylpropyl)pyrrole;hydrate

1-methyl-2-(2-methylpropyl)pyrrole;hydrate (PubChem CID 174879586) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is 1-methyl-2-(2-methylpropyl)pyrrole;hydrate.

Molecular Properties

Compound Name1-methyl-2-(2-methylpropyl)pyrrole;hydrate
PubChem CID174879586
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name1-methyl-2-(2-methylpropyl)pyrrole;hydrate
SMILESCC(C)Cc1cccn1C.O
InChIInChI=1S/C9H15N.H2O/c1-8(2)7-9-5-4-6-10(9)3;/h4-6,8H,7H2,1-3H3;1H2
InChIKeyXCYODAHWRFOKJX-UHFFFAOYSA-N
XLogP1.40
TPSA36.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(2-methylpropyl)pyrrole;hydrate?
The IUPAC name of 1-methyl-2-(2-methylpropyl)pyrrole;hydrate (CID 174879586) is 1-methyl-2-(2-methylpropyl)pyrrole;hydrate.
What is the SMILES notation for 1-methyl-2-(2-methylpropyl)pyrrole;hydrate?
The canonical SMILES for 1-methyl-2-(2-methylpropyl)pyrrole;hydrate is CC(C)Cc1cccn1C.O.
What is the InChIKey of 1-methyl-2-(2-methylpropyl)pyrrole;hydrate?
The InChIKey is XCYODAHWRFOKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N.H2O/c1-8(2)7-9-5-4-6-10(9)3;/h4-6,8H,7H2,1-3H3;1H2.
What are the key properties of 1-methyl-2-(2-methylpropyl)pyrrole;hydrate?
1-methyl-2-(2-methylpropyl)pyrrole;hydrate has a molecular weight of 155.24 g/mol, XLogP of 1.40, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(2-methylpropyl)pyrrole;hydrate is sourced from PubChem (CID 174879586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).