(2,2,5,5-tetramethyl-1H-pyrrole-3-carbonyl)azanium

C9H17N2O+ — CID 170843996

IUPAC(2,2,5,5-tetramethyl-1H-pyrrole-3-carbonyl)azanium
SMILESCC1(C)C=C(C([NH3+])=O)C(C)(C)N1
InChIInChI=1S/C9H16N2O/c1-8(2)5-6(7(10)12)9(3,4)11-8/h5,11H,1-4H3,(H2,10,12)/p+1
InChIKeyACFYUJLIWIDSFM-UHFFFAOYSA-O
MW169.25 g/mol
LogP-0.16
Rot. Bonds1

About (2,2,5,5-tetramethyl-1H-pyrrole-3-carbonyl)azanium

(2,2,5,5-tetramethyl-1H-pyrrole-3-carbonyl)azanium (PubChem CID 170843996) has the molecular formula C9H17N2O+ and a molecular weight of 169.25 g/mol. Its IUPAC name is (2,2,5,5-tetramethyl-1H-pyrrole-3-carbonyl)azanium.

Molecular Properties

Compound Name(2,2,5,5-tetramethyl-1H-pyrrole-3-carbonyl)azanium
PubChem CID170843996
Molecular FormulaC9H17N2O+
Molecular Weight169.25 g/mol
Exact Mass169.13
IUPAC Name(2,2,5,5-tetramethyl-1H-pyrrole-3-carbonyl)azanium
SMILESCC1(C)C=C(C([NH3+])=O)C(C)(C)N1
InChIInChI=1S/C9H16N2O/c1-8(2)5-6(7(10)12)9(3,4)11-8/h5,11H,1-4H3,(H2,10,12)/p+1
InChIKeyACFYUJLIWIDSFM-UHFFFAOYSA-O
XLogP-0.16
TPSA56.74 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.25
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2,2,5,5-tetramethyl-1H-pyrrole-3-carbonyl)azanium?
The IUPAC name of (2,2,5,5-tetramethyl-1H-pyrrole-3-carbonyl)azanium (CID 170843996) is (2,2,5,5-tetramethyl-1H-pyrrole-3-carbonyl)azanium.
What is the SMILES notation for (2,2,5,5-tetramethyl-1H-pyrrole-3-carbonyl)azanium?
The canonical SMILES for (2,2,5,5-tetramethyl-1H-pyrrole-3-carbonyl)azanium is CC1(C)C=C(C([NH3+])=O)C(C)(C)N1.
What is the InChIKey of (2,2,5,5-tetramethyl-1H-pyrrole-3-carbonyl)azanium?
The InChIKey is ACFYUJLIWIDSFM-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H16N2O/c1-8(2)5-6(7(10)12)9(3,4)11-8/h5,11H,1-4H3,(H2,10,12)/p+1.
What are the key properties of (2,2,5,5-tetramethyl-1H-pyrrole-3-carbonyl)azanium?
(2,2,5,5-tetramethyl-1H-pyrrole-3-carbonyl)azanium has a molecular weight of 169.25 g/mol, XLogP of -0.16, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,5,5-tetramethyl-1H-pyrrole-3-carbonyl)azanium is sourced from PubChem (CID 170843996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).