(3S,6R,10R)-8-ethenyl-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-4,9-dicarboxylic acid

C12H12N2O5 — CID 67769260

IUPAC(3S,6R,10R)-8-ethenyl-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-4,9-dicarboxylic acid
SMILESC=CC1=C(C(=O)O)N2C(=O)[C@@H]3[C@H]2[C@H](C1)CN3C(=O)O
InChIInChI=1S/C12H12N2O5/c1-2-5-3-6-4-13(12(18)19)9-7(6)14(10(9)15)8(5)11(16)17/h2,6-7,9H,1,3-4H2,(H,16,17)(H,18,19)/t6-,7-,9+/m1/s1
InChIKeyKHCCYLULYVYVBC-BHNWBGBOSA-N
MW264.24 g/mol
LogP0.10
Rot. Bonds2

About (3S,6R,10R)-8-ethenyl-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-4,9-dicarboxylic acid

(3S,6R,10R)-8-ethenyl-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-4,9-dicarboxylic acid (PubChem CID 67769260) has the molecular formula C12H12N2O5 and a molecular weight of 264.24 g/mol. Its IUPAC name is (3S,6R,10R)-8-ethenyl-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-4,9-dicarboxylic acid.

Molecular Properties

Compound Name(3S,6R,10R)-8-ethenyl-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-4,9-dicarboxylic acid
PubChem CID67769260
Molecular FormulaC12H12N2O5
Molecular Weight264.24 g/mol
Exact Mass264.07
IUPAC Name(3S,6R,10R)-8-ethenyl-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-4,9-dicarboxylic acid
SMILESC=CC1=C(C(=O)O)N2C(=O)[C@@H]3[C@H]2[C@H](C1)CN3C(=O)O
InChIInChI=1S/C12H12N2O5/c1-2-5-3-6-4-13(12(18)19)9-7(6)14(10(9)15)8(5)11(16)17/h2,6-7,9H,1,3-4H2,(H,16,17)(H,18,19)/t6-,7-,9+/m1/s1
InChIKeyKHCCYLULYVYVBC-BHNWBGBOSA-N
XLogP0.10
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,6R,10R)-8-ethenyl-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-4,9-dicarboxylic acid?
The IUPAC name of (3S,6R,10R)-8-ethenyl-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-4,9-dicarboxylic acid (CID 67769260) is (3S,6R,10R)-8-ethenyl-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-4,9-dicarboxylic acid.
What is the SMILES notation for (3S,6R,10R)-8-ethenyl-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-4,9-dicarboxylic acid?
The canonical SMILES for (3S,6R,10R)-8-ethenyl-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-4,9-dicarboxylic acid is C=CC1=C(C(=O)O)N2C(=O)[C@@H]3[C@H]2[C@H](C1)CN3C(=O)O.
What is the InChIKey of (3S,6R,10R)-8-ethenyl-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-4,9-dicarboxylic acid?
The InChIKey is KHCCYLULYVYVBC-BHNWBGBOSA-N. The full InChI is InChI=1S/C12H12N2O5/c1-2-5-3-6-4-13(12(18)19)9-7(6)14(10(9)15)8(5)11(16)17/h2,6-7,9H,1,3-4H2,(H,16,17)(H,18,19)/t6-,7-,9+/m1/s1.
What are the key properties of (3S,6R,10R)-8-ethenyl-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-4,9-dicarboxylic acid?
(3S,6R,10R)-8-ethenyl-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-4,9-dicarboxylic acid has a molecular weight of 264.24 g/mol, XLogP of 0.10, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,10R)-8-ethenyl-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-4,9-dicarboxylic acid is sourced from PubChem (CID 67769260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).