1-(3-methylpentan-3-yl)pyrrole-2-carbaldehyde

C11H17NO — CID 106330661

IUPAC1-(3-methylpentan-3-yl)pyrrole-2-carbaldehyde
SMILESCCC(C)(CC)n1cccc1C=O
InChIInChI=1S/C11H17NO/c1-4-11(3,5-2)12-8-6-7-10(12)9-13/h6-9H,4-5H2,1-3H3
InChIKeyIMZYISSKHJNKDW-UHFFFAOYSA-N
MW179.26 g/mol
LogP2.84
Rot. Bonds4

About 1-(3-methylpentan-3-yl)pyrrole-2-carbaldehyde

1-(3-methylpentan-3-yl)pyrrole-2-carbaldehyde (PubChem CID 106330661) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 1-(3-methylpentan-3-yl)pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name1-(3-methylpentan-3-yl)pyrrole-2-carbaldehyde
PubChem CID106330661
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name1-(3-methylpentan-3-yl)pyrrole-2-carbaldehyde
SMILESCCC(C)(CC)n1cccc1C=O
InChIInChI=1S/C11H17NO/c1-4-11(3,5-2)12-8-6-7-10(12)9-13/h6-9H,4-5H2,1-3H3
InChIKeyIMZYISSKHJNKDW-UHFFFAOYSA-N
XLogP2.84
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.84
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

1-[(2R)-butan-2-yl]pyrrole-2-carbaldehyde
CID 93059389
1-[(2S)-butan-2-yl]pyrrole-2-carbaldehyde
CID 93059391
1-(2-ethylbutanoyl)pyrrole-2-carbaldehyde
CID 82062159
1-methylpyrrole-2-carbaldehyde;hydrobromide
CID 175223674
N-ethyl-2-(2-formylpyrrol-1-yl)acetamide
CID 66410312
1-[(2-ethylphenyl)methyl]pyrrole-2-carbaldehyde
CID 64693294
1-(2,2,2-trifluoroethyl)pyrrole-2-carbaldehyde
CID 43476990
1-tert-butyl-2-ethenylpyrrole
CID 45088224
1-but-2-ynylpyrrole-2-carbaldehyde
CID 66409872
1-(2-methylsulfanylethyl)pyrrole-2-carbaldehyde
CID 63957832
1-(2-methyl-3-oxopropyl)pyrrole-2-carbaldehyde
CID 101090357
4-amino-1-(3-methylpentan-3-yl)pyrimidin-2-one
CID 155393177

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylpentan-3-yl)pyrrole-2-carbaldehyde?
The IUPAC name of 1-(3-methylpentan-3-yl)pyrrole-2-carbaldehyde (CID 106330661) is 1-(3-methylpentan-3-yl)pyrrole-2-carbaldehyde.
What is the SMILES notation for 1-(3-methylpentan-3-yl)pyrrole-2-carbaldehyde?
The canonical SMILES for 1-(3-methylpentan-3-yl)pyrrole-2-carbaldehyde is CCC(C)(CC)n1cccc1C=O.
What is the InChIKey of 1-(3-methylpentan-3-yl)pyrrole-2-carbaldehyde?
The InChIKey is IMZYISSKHJNKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-4-11(3,5-2)12-8-6-7-10(12)9-13/h6-9H,4-5H2,1-3H3.
What are the key properties of 1-(3-methylpentan-3-yl)pyrrole-2-carbaldehyde?
1-(3-methylpentan-3-yl)pyrrole-2-carbaldehyde has a molecular weight of 179.26 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylpentan-3-yl)pyrrole-2-carbaldehyde is sourced from PubChem (CID 106330661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).