[(2S,3R,4R)-3-methyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]methoxymethanol

C10H14N2O2 — CID 163468591

IUPAC[(2S,3R,4R)-3-methyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]methoxymethanol
SMILESC[C@@H]1[C@H]2Cc3c(n[nH]c3COCO)[C@@H]12
InChIInChI=1S/C10H14N2O2/c1-5-6-2-7-8(3-14-4-13)11-12-10(7)9(5)6/h5-6,9,13H,2-4H2,1H3,(H,11,12)/t5-,6-,9+/m1/s1
InChIKeyBUSLCUYUFISGCI-KCRUCZTKSA-N
MW194.23 g/mol
LogP0.78
Rot. Bonds3

About [(2S,3R,4R)-3-methyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]methoxymethanol

[(2S,3R,4R)-3-methyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]methoxymethanol (PubChem CID 163468591) has the molecular formula C10H14N2O2 and a molecular weight of 194.23 g/mol. Its IUPAC name is [(2S,3R,4R)-3-methyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]methoxymethanol.

Molecular Properties

Compound Name[(2S,3R,4R)-3-methyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]methoxymethanol
PubChem CID163468591
Molecular FormulaC10H14N2O2
Molecular Weight194.23 g/mol
Exact Mass194.11
IUPAC Name[(2S,3R,4R)-3-methyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]methoxymethanol
SMILESC[C@@H]1[C@H]2Cc3c(n[nH]c3COCO)[C@@H]12
InChIInChI=1S/C10H14N2O2/c1-5-6-2-7-8(3-14-4-13)11-12-10(7)9(5)6/h5-6,9,13H,2-4H2,1H3,(H,11,12)/t5-,6-,9+/m1/s1
InChIKeyBUSLCUYUFISGCI-KCRUCZTKSA-N
XLogP0.78
TPSA58.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R)-3-methyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]methoxymethanol?
The IUPAC name of [(2S,3R,4R)-3-methyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]methoxymethanol (CID 163468591) is [(2S,3R,4R)-3-methyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]methoxymethanol.
What is the SMILES notation for [(2S,3R,4R)-3-methyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]methoxymethanol?
The canonical SMILES for [(2S,3R,4R)-3-methyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]methoxymethanol is C[C@@H]1[C@H]2Cc3c(n[nH]c3COCO)[C@@H]12.
What is the InChIKey of [(2S,3R,4R)-3-methyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]methoxymethanol?
The InChIKey is BUSLCUYUFISGCI-KCRUCZTKSA-N. The full InChI is InChI=1S/C10H14N2O2/c1-5-6-2-7-8(3-14-4-13)11-12-10(7)9(5)6/h5-6,9,13H,2-4H2,1H3,(H,11,12)/t5-,6-,9+/m1/s1.
What are the key properties of [(2S,3R,4R)-3-methyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]methoxymethanol?
[(2S,3R,4R)-3-methyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]methoxymethanol has a molecular weight of 194.23 g/mol, XLogP of 0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R)-3-methyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]methoxymethanol is sourced from PubChem (CID 163468591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).