benzene-1,2-diol;benzene-1,4-diol;phenol;3-[(2S)-1,2,3,6-tetrahydropyridin-2-yl]pyridine

C28H30N2O5 — CID 70356645

IUPACbenzene-1,2-diol;benzene-1,4-diol;phenol;3-[(2S)-1,2,3,6-tetrahydropyridin-2-yl]pyridine
SMILESC1=CC[C@@H](c2cccnc2)NC1.Oc1ccc(O)cc1.Oc1ccccc1.Oc1ccccc1O
InChIInChI=1S/C10H12N2.2C6H6O2.C6H6O/c1-2-7-12-10(5-1)9-4-3-6-11-8-9;7-5-1-2-6(8)4-3-5;7-5-3-1-2-4-6(5)8;7-6-4-2-1-3-5-6/h1-4,6,8,10,12H,5,7H2;2*1-4,7-8H;1-5,7H/t10-;;;/m0.../s1
InChIKeyNDDXLGGZGSZKKZ-KAFJHEIMSA-N
MW474.56 g/mol
LogP5.26
Rot. Bonds1

About benzene-1,2-diol;benzene-1,4-diol;phenol;3-[(2S)-1,2,3,6-tetrahydropyridin-2-yl]pyridine

benzene-1,2-diol;benzene-1,4-diol;phenol;3-[(2S)-1,2,3,6-tetrahydropyridin-2-yl]pyridine (PubChem CID 70356645) has the molecular formula C28H30N2O5 and a molecular weight of 474.56 g/mol. Its IUPAC name is benzene-1,2-diol;benzene-1,4-diol;phenol;3-[(2S)-1,2,3,6-tetrahydropyridin-2-yl]pyridine.

Molecular Properties

Compound Namebenzene-1,2-diol;benzene-1,4-diol;phenol;3-[(2S)-1,2,3,6-tetrahydropyridin-2-yl]pyridine
PubChem CID70356645
Molecular FormulaC28H30N2O5
Molecular Weight474.56 g/mol
Exact Mass474.22
IUPAC Namebenzene-1,2-diol;benzene-1,4-diol;phenol;3-[(2S)-1,2,3,6-tetrahydropyridin-2-yl]pyridine
SMILESC1=CC[C@@H](c2cccnc2)NC1.Oc1ccc(O)cc1.Oc1ccccc1.Oc1ccccc1O
InChIInChI=1S/C10H12N2.2C6H6O2.C6H6O/c1-2-7-12-10(5-1)9-4-3-6-11-8-9;7-5-1-2-6(8)4-3-5;7-5-3-1-2-4-6(5)8;7-6-4-2-1-3-5-6/h1-4,6,8,10,12H,5,7H2;2*1-4,7-8H;1-5,7H/t10-;;;/m0.../s1
InChIKeyNDDXLGGZGSZKKZ-KAFJHEIMSA-N
XLogP5.26
TPSA126.07 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500474.56
LogP ≤ 55.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzene-1,2-diol;benzene-1,4-diol;phenol;3-[(2S)-1,2,3,6-tetrahydropyridin-2-yl]pyridine?
The IUPAC name of benzene-1,2-diol;benzene-1,4-diol;phenol;3-[(2S)-1,2,3,6-tetrahydropyridin-2-yl]pyridine (CID 70356645) is benzene-1,2-diol;benzene-1,4-diol;phenol;3-[(2S)-1,2,3,6-tetrahydropyridin-2-yl]pyridine.
What is the SMILES notation for benzene-1,2-diol;benzene-1,4-diol;phenol;3-[(2S)-1,2,3,6-tetrahydropyridin-2-yl]pyridine?
The canonical SMILES for benzene-1,2-diol;benzene-1,4-diol;phenol;3-[(2S)-1,2,3,6-tetrahydropyridin-2-yl]pyridine is C1=CC[C@@H](c2cccnc2)NC1.Oc1ccc(O)cc1.Oc1ccccc1.Oc1ccccc1O.
What is the InChIKey of benzene-1,2-diol;benzene-1,4-diol;phenol;3-[(2S)-1,2,3,6-tetrahydropyridin-2-yl]pyridine?
The InChIKey is NDDXLGGZGSZKKZ-KAFJHEIMSA-N. The full InChI is InChI=1S/C10H12N2.2C6H6O2.C6H6O/c1-2-7-12-10(5-1)9-4-3-6-11-8-9;7-5-1-2-6(8)4-3-5;7-5-3-1-2-4-6(5)8;7-6-4-2-1-3-5-6/h1-4,6,8,10,12H,5,7H2;2*1-4,7-8H;1-5,7H/t10-;;;/m0.../s1.
What are the key properties of benzene-1,2-diol;benzene-1,4-diol;phenol;3-[(2S)-1,2,3,6-tetrahydropyridin-2-yl]pyridine?
benzene-1,2-diol;benzene-1,4-diol;phenol;3-[(2S)-1,2,3,6-tetrahydropyridin-2-yl]pyridine has a molecular weight of 474.56 g/mol, XLogP of 5.26, 1 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2-diol;benzene-1,4-diol;phenol;3-[(2S)-1,2,3,6-tetrahydropyridin-2-yl]pyridine is sourced from PubChem (CID 70356645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).