2-(3-hydroxyphenyl)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol

C13H16N2O2 — CID 115065632

IUPAC2-(3-hydroxyphenyl)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol
SMILESOc1cccc(C2=NC3CCC(O)CC3N2)c1
InChIInChI=1S/C13H16N2O2/c16-9-3-1-2-8(6-9)13-14-11-5-4-10(17)7-12(11)15-13/h1-3,6,10-12,16-17H,4-5,7H2,(H,14,15)
InChIKeySPBWYVJVCINXNQ-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.02
Rot. Bonds1

About 2-(3-hydroxyphenyl)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol

2-(3-hydroxyphenyl)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol (PubChem CID 115065632) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 2-(3-hydroxyphenyl)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol.

Molecular Properties

Compound Name2-(3-hydroxyphenyl)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol
PubChem CID115065632
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name2-(3-hydroxyphenyl)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol
SMILESOc1cccc(C2=NC3CCC(O)CC3N2)c1
InChIInChI=1S/C13H16N2O2/c16-9-3-1-2-8(6-9)13-14-11-5-4-10(17)7-12(11)15-13/h1-3,6,10-12,16-17H,4-5,7H2,(H,14,15)
InChIKeySPBWYVJVCINXNQ-UHFFFAOYSA-N
XLogP1.02
TPSA64.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-hydroxyphenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-ol
CID 115066671
2-(3-bromophenyl)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-amine
CID 115065670
3-[3,5-bis(3-hydroxyphenyl)phenyl]phenol
CID 14911479
2-(4-methoxyphenyl)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazole-5-carboxylic acid
CID 115065767
3-(2-cyclopentyl-1H-imidazol-5-yl)phenol
CID 115036762
3-(3-hydroxyphenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-7-ol
CID 117151730
3-(2,6-difluorophenyl)phenol
CID 53218544
3-(5-cyclopropyl-2-pyridinyl)phenol
CID 134389547
3-(3-hydroxycyclohexyl)oxyphenol
CID 117095404
(1R,4R,5R)-1,4,5-trihydroxy-3-(3-hydroxyphenyl)cyclohex-2-ene-1-carboxylic acid
CID 11196378
1-bromo-3-(3-hydroxyphenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-7-ol
CID 117249297
3-(3,5-dimethyl-1H-pyrazol-4-yl)phenol
CID 164885092

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxyphenyl)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol?
The IUPAC name of 2-(3-hydroxyphenyl)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol (CID 115065632) is 2-(3-hydroxyphenyl)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol.
What is the SMILES notation for 2-(3-hydroxyphenyl)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol?
The canonical SMILES for 2-(3-hydroxyphenyl)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol is Oc1cccc(C2=NC3CCC(O)CC3N2)c1.
What is the InChIKey of 2-(3-hydroxyphenyl)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol?
The InChIKey is SPBWYVJVCINXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c16-9-3-1-2-8(6-9)13-14-11-5-4-10(17)7-12(11)15-13/h1-3,6,10-12,16-17H,4-5,7H2,(H,14,15).
What are the key properties of 2-(3-hydroxyphenyl)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol?
2-(3-hydroxyphenyl)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol has a molecular weight of 232.28 g/mol, XLogP of 1.02, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxyphenyl)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol is sourced from PubChem (CID 115065632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).