(2R,3R,4S)-3-ethyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid

C10H12N2O2 — CID 57412216

IUPAC(2R,3R,4S)-3-ethyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid
SMILESCC[C@@H]1[C@@H]2Cc3c(C(=O)O)n[nH]c3[C@H]12
InChIInChI=1S/C10H12N2O2/c1-2-4-5-3-6-8(7(4)5)11-12-9(6)10(13)14/h4-5,7H,2-3H2,1H3,(H,11,12)(H,13,14)/t4-,5+,7-/m1/s1
InChIKeyTWKUMVSEPLJJQZ-JCGDXUMPSA-N
MW192.22 g/mol
LogP1.40
Rot. Bonds2

About (2R,3R,4S)-3-ethyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid

(2R,3R,4S)-3-ethyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid (PubChem CID 57412216) has the molecular formula C10H12N2O2 and a molecular weight of 192.22 g/mol. Its IUPAC name is (2R,3R,4S)-3-ethyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S)-3-ethyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid
PubChem CID57412216
Molecular FormulaC10H12N2O2
Molecular Weight192.22 g/mol
Exact Mass192.09
IUPAC Name(2R,3R,4S)-3-ethyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid
SMILESCC[C@@H]1[C@@H]2Cc3c(C(=O)O)n[nH]c3[C@H]12
InChIInChI=1S/C10H12N2O2/c1-2-4-5-3-6-8(7(4)5)11-12-9(6)10(13)14/h4-5,7H,2-3H2,1H3,(H,11,12)(H,13,14)/t4-,5+,7-/m1/s1
InChIKeyTWKUMVSEPLJJQZ-JCGDXUMPSA-N
XLogP1.40
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.22
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-3-ethyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid?
The IUPAC name of (2R,3R,4S)-3-ethyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid (CID 57412216) is (2R,3R,4S)-3-ethyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid.
What is the SMILES notation for (2R,3R,4S)-3-ethyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid?
The canonical SMILES for (2R,3R,4S)-3-ethyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid is CC[C@@H]1[C@@H]2Cc3c(C(=O)O)n[nH]c3[C@H]12.
What is the InChIKey of (2R,3R,4S)-3-ethyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid?
The InChIKey is TWKUMVSEPLJJQZ-JCGDXUMPSA-N. The full InChI is InChI=1S/C10H12N2O2/c1-2-4-5-3-6-8(7(4)5)11-12-9(6)10(13)14/h4-5,7H,2-3H2,1H3,(H,11,12)(H,13,14)/t4-,5+,7-/m1/s1.
What are the key properties of (2R,3R,4S)-3-ethyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid?
(2R,3R,4S)-3-ethyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid has a molecular weight of 192.22 g/mol, XLogP of 1.40, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-3-ethyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid is sourced from PubChem (CID 57412216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).