6-benzyl-6-(1H-pyrrol-2-yl)cyclohexa-2,4-dien-1-ol

C17H17NO — CID 161367393

IUPAC6-benzyl-6-(1H-pyrrol-2-yl)cyclohexa-2,4-dien-1-ol
SMILESOC1C=CC=CC1(Cc1ccccc1)c1ccc[nH]1
InChIInChI=1S/C17H17NO/c19-16-10-4-5-11-17(16,15-9-6-12-18-15)13-14-7-2-1-3-8-14/h1-12,16,18-19H,13H2
InChIKeySDMFFTMZWGZQES-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.98
Rot. Bonds3

About 6-benzyl-6-(1H-pyrrol-2-yl)cyclohexa-2,4-dien-1-ol

6-benzyl-6-(1H-pyrrol-2-yl)cyclohexa-2,4-dien-1-ol (PubChem CID 161367393) has the molecular formula C17H17NO and a molecular weight of 251.33 g/mol. Its IUPAC name is 6-benzyl-6-(1H-pyrrol-2-yl)cyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name6-benzyl-6-(1H-pyrrol-2-yl)cyclohexa-2,4-dien-1-ol
PubChem CID161367393
Molecular FormulaC17H17NO
Molecular Weight251.33 g/mol
Exact Mass251.13
IUPAC Name6-benzyl-6-(1H-pyrrol-2-yl)cyclohexa-2,4-dien-1-ol
SMILESOC1C=CC=CC1(Cc1ccccc1)c1ccc[nH]1
InChIInChI=1S/C17H17NO/c19-16-10-4-5-11-17(16,15-9-6-12-18-15)13-14-7-2-1-3-8-14/h1-12,16,18-19H,13H2
InChIKeySDMFFTMZWGZQES-UHFFFAOYSA-N
XLogP2.98
TPSA36.02 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

6-(hydroxymethyl)-6-phenylcyclohexa-2,4-dien-1-ol
CID 151601541
2-(6-hydroxy-1-propylcyclohexa-2,4-dien-1-yl)phenol
CID 88608813
(5aS,9aR,9bR)-5a-benzyl-2,3,9a,9b-tetrahydro-1H-pyrrolo[1,2-b]isoindol-5-one
CID 101263528
2-(1-hexyl-6-hydroxycyclohexa-2,4-dien-1-yl)phenol
CID 87513439
(5aR,9aS,9bS)-5a-benzyl-2,3,9a,9b-tetrahydro-[1,3]oxazolo[2,3-a]isoindol-5-one
CID 134998874
6-benzyl-1-piperazin-1-ylcyclohexa-2,4-dien-1-ol
CID 67816707
[(2S,4R)-4-benzyl-4-(hydroxymethyl)azetidin-2-yl]methanol
CID 126483740
bis((2R,3S,5R,6S)-1-benzylcyclohexane-1,2,3,4,5,6-hexol);dihydrate
CID 139077583
benzyl-bis(1,6-dimethylcyclohexa-2,4-dien-1-yl)phosphane
CID 141415068
carbon monoxide;[(1R,6R)-1,6-dihydroxycyclohexa-2,4-dien-1-yl]methyl benzoate;iron
CID 53362822
(2S,3R,4R,5S,6R)-5-benzyl-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 57206104
(5S)-3,3-dibenzyl-5-(hydroxymethyl)pyrrolidin-2-one
CID 100949010

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-6-(1H-pyrrol-2-yl)cyclohexa-2,4-dien-1-ol?
The IUPAC name of 6-benzyl-6-(1H-pyrrol-2-yl)cyclohexa-2,4-dien-1-ol (CID 161367393) is 6-benzyl-6-(1H-pyrrol-2-yl)cyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 6-benzyl-6-(1H-pyrrol-2-yl)cyclohexa-2,4-dien-1-ol?
The canonical SMILES for 6-benzyl-6-(1H-pyrrol-2-yl)cyclohexa-2,4-dien-1-ol is OC1C=CC=CC1(Cc1ccccc1)c1ccc[nH]1.
What is the InChIKey of 6-benzyl-6-(1H-pyrrol-2-yl)cyclohexa-2,4-dien-1-ol?
The InChIKey is SDMFFTMZWGZQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO/c19-16-10-4-5-11-17(16,15-9-6-12-18-15)13-14-7-2-1-3-8-14/h1-12,16,18-19H,13H2.
What are the key properties of 6-benzyl-6-(1H-pyrrol-2-yl)cyclohexa-2,4-dien-1-ol?
6-benzyl-6-(1H-pyrrol-2-yl)cyclohexa-2,4-dien-1-ol has a molecular weight of 251.33 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-6-(1H-pyrrol-2-yl)cyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 161367393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).