(2R)-3-[(1R,2R)-1,2,3-trihydroxypropyl]-5-oxa-7,9-diazatricyclo[4.4.0.02,4]deca-1(6),9-dien-8-one

C10H12N2O5 — CID 148872014

IUPAC(2R)-3-[(1R,2R)-1,2,3-trihydroxypropyl]-5-oxa-7,9-diazatricyclo[4.4.0.02,4]deca-1(6),9-dien-8-one
SMILESO=c1ncc2c([nH]1)OC1C(C(O)[C@H](O)CO)[C@H]21
InChIInChI=1S/C10H12N2O5/c13-2-4(14)7(15)6-5-3-1-11-10(16)12-9(3)17-8(5)6/h1,4-8,13-15H,2H2,(H,11,12,16)/t4-,5+,6?,7?,8?/m1/s1
InChIKeyPBJCEKUAIUMWJL-XSCIDGEOSA-N
MW240.22 g/mol
LogP-2.04
Rot. Bonds3

About (2R)-3-[(1R,2R)-1,2,3-trihydroxypropyl]-5-oxa-7,9-diazatricyclo[4.4.0.02,4]deca-1(6),9-dien-8-one

(2R)-3-[(1R,2R)-1,2,3-trihydroxypropyl]-5-oxa-7,9-diazatricyclo[4.4.0.02,4]deca-1(6),9-dien-8-one (PubChem CID 148872014) has the molecular formula C10H12N2O5 and a molecular weight of 240.22 g/mol. Its IUPAC name is (2R)-3-[(1R,2R)-1,2,3-trihydroxypropyl]-5-oxa-7,9-diazatricyclo[4.4.0.02,4]deca-1(6),9-dien-8-one.

Molecular Properties

Compound Name(2R)-3-[(1R,2R)-1,2,3-trihydroxypropyl]-5-oxa-7,9-diazatricyclo[4.4.0.02,4]deca-1(6),9-dien-8-one
PubChem CID148872014
Molecular FormulaC10H12N2O5
Molecular Weight240.22 g/mol
Exact Mass240.07
IUPAC Name(2R)-3-[(1R,2R)-1,2,3-trihydroxypropyl]-5-oxa-7,9-diazatricyclo[4.4.0.02,4]deca-1(6),9-dien-8-one
SMILESO=c1ncc2c([nH]1)OC1C(C(O)[C@H](O)CO)[C@H]21
InChIInChI=1S/C10H12N2O5/c13-2-4(14)7(15)6-5-3-1-11-10(16)12-9(3)17-8(5)6/h1,4-8,13-15H,2H2,(H,11,12,16)/t4-,5+,6?,7?,8?/m1/s1
InChIKeyPBJCEKUAIUMWJL-XSCIDGEOSA-N
XLogP-2.04
TPSA115.67 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 5-2.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2R)-3-[(1R,2R)-1,2,3-trihydroxypropyl]-5-oxa-7,9-diazatricyclo[4.4.0.02,4]deca-1(6),9-dien-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(1R,2R)-1,2,3-trihydroxypropyl]-5-oxa-7,9-diazatricyclo[4.4.0.02,4]deca-1(6),9-dien-8-one?
The IUPAC name of (2R)-3-[(1R,2R)-1,2,3-trihydroxypropyl]-5-oxa-7,9-diazatricyclo[4.4.0.02,4]deca-1(6),9-dien-8-one (CID 148872014) is (2R)-3-[(1R,2R)-1,2,3-trihydroxypropyl]-5-oxa-7,9-diazatricyclo[4.4.0.02,4]deca-1(6),9-dien-8-one.
What is the SMILES notation for (2R)-3-[(1R,2R)-1,2,3-trihydroxypropyl]-5-oxa-7,9-diazatricyclo[4.4.0.02,4]deca-1(6),9-dien-8-one?
The canonical SMILES for (2R)-3-[(1R,2R)-1,2,3-trihydroxypropyl]-5-oxa-7,9-diazatricyclo[4.4.0.02,4]deca-1(6),9-dien-8-one is O=c1ncc2c([nH]1)OC1C(C(O)[C@H](O)CO)[C@H]21.
What is the InChIKey of (2R)-3-[(1R,2R)-1,2,3-trihydroxypropyl]-5-oxa-7,9-diazatricyclo[4.4.0.02,4]deca-1(6),9-dien-8-one?
The InChIKey is PBJCEKUAIUMWJL-XSCIDGEOSA-N. The full InChI is InChI=1S/C10H12N2O5/c13-2-4(14)7(15)6-5-3-1-11-10(16)12-9(3)17-8(5)6/h1,4-8,13-15H,2H2,(H,11,12,16)/t4-,5+,6?,7?,8?/m1/s1.
What are the key properties of (2R)-3-[(1R,2R)-1,2,3-trihydroxypropyl]-5-oxa-7,9-diazatricyclo[4.4.0.02,4]deca-1(6),9-dien-8-one?
(2R)-3-[(1R,2R)-1,2,3-trihydroxypropyl]-5-oxa-7,9-diazatricyclo[4.4.0.02,4]deca-1(6),9-dien-8-one has a molecular weight of 240.22 g/mol, XLogP of -2.04, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[(1R,2R)-1,2,3-trihydroxypropyl]-5-oxa-7,9-diazatricyclo[4.4.0.02,4]deca-1(6),9-dien-8-one is sourced from PubChem (CID 148872014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).