[6-[2-(hydroxymethyl)pyrrolidin-1-yl]cyclohexa-2,4-dien-1-ylidene]methanone

C12H15NO2 — CID 173314371

IUPAC[6-[2-(hydroxymethyl)pyrrolidin-1-yl]cyclohexa-2,4-dien-1-ylidene]methanone
SMILESO=C=C1C=CC=CC1N1CCCC1CO
InChIInChI=1S/C12H15NO2/c14-8-10-4-1-2-6-12(10)13-7-3-5-11(13)9-15/h1-2,4,6,11-12,15H,3,5,7,9H2
InChIKeySTQFAGMUCSJRAX-UHFFFAOYSA-N
MW205.26 g/mol
LogP0.70
Rot. Bonds2

About [6-[2-(hydroxymethyl)pyrrolidin-1-yl]cyclohexa-2,4-dien-1-ylidene]methanone

[6-[2-(hydroxymethyl)pyrrolidin-1-yl]cyclohexa-2,4-dien-1-ylidene]methanone (PubChem CID 173314371) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is [6-[2-(hydroxymethyl)pyrrolidin-1-yl]cyclohexa-2,4-dien-1-ylidene]methanone.

Molecular Properties

Compound Name[6-[2-(hydroxymethyl)pyrrolidin-1-yl]cyclohexa-2,4-dien-1-ylidene]methanone
PubChem CID173314371
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name[6-[2-(hydroxymethyl)pyrrolidin-1-yl]cyclohexa-2,4-dien-1-ylidene]methanone
SMILESO=C=C1C=CC=CC1N1CCCC1CO
InChIInChI=1S/C12H15NO2/c14-8-10-4-1-2-6-12(10)13-7-3-5-11(13)9-15/h1-2,4,6,11-12,15H,3,5,7,9H2
InChIKeySTQFAGMUCSJRAX-UHFFFAOYSA-N
XLogP0.70
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-[2-(hydroxymethyl)pyrrolidin-1-yl]cyclohexa-2,4-dien-1-ylidene]methanone?
The IUPAC name of [6-[2-(hydroxymethyl)pyrrolidin-1-yl]cyclohexa-2,4-dien-1-ylidene]methanone (CID 173314371) is [6-[2-(hydroxymethyl)pyrrolidin-1-yl]cyclohexa-2,4-dien-1-ylidene]methanone.
What is the SMILES notation for [6-[2-(hydroxymethyl)pyrrolidin-1-yl]cyclohexa-2,4-dien-1-ylidene]methanone?
The canonical SMILES for [6-[2-(hydroxymethyl)pyrrolidin-1-yl]cyclohexa-2,4-dien-1-ylidene]methanone is O=C=C1C=CC=CC1N1CCCC1CO.
What is the InChIKey of [6-[2-(hydroxymethyl)pyrrolidin-1-yl]cyclohexa-2,4-dien-1-ylidene]methanone?
The InChIKey is STQFAGMUCSJRAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c14-8-10-4-1-2-6-12(10)13-7-3-5-11(13)9-15/h1-2,4,6,11-12,15H,3,5,7,9H2.
What are the key properties of [6-[2-(hydroxymethyl)pyrrolidin-1-yl]cyclohexa-2,4-dien-1-ylidene]methanone?
[6-[2-(hydroxymethyl)pyrrolidin-1-yl]cyclohexa-2,4-dien-1-ylidene]methanone has a molecular weight of 205.26 g/mol, XLogP of 0.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-(hydroxymethyl)pyrrolidin-1-yl]cyclohexa-2,4-dien-1-ylidene]methanone is sourced from PubChem (CID 173314371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).