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

C11H12N2O2 — CID 57412300

IUPAC(2R,3S,4S)-3-prop-2-enyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid
SMILESC=CC[C@H]1[C@@H]2Cc3c(C(=O)O)n[nH]c3[C@H]12
InChIInChI=1S/C11H12N2O2/c1-2-3-5-6-4-7-9(8(5)6)12-13-10(7)11(14)15/h2,5-6,8H,1,3-4H2,(H,12,13)(H,14,15)/t5-,6-,8+/m0/s1
InChIKeyPFNXDXYYLHIYHO-VMHSAVOQSA-N
MW204.23 g/mol
LogP1.57
Rot. Bonds3

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

(2R,3S,4S)-3-prop-2-enyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid (PubChem CID 57412300) has the molecular formula C11H12N2O2 and a molecular weight of 204.23 g/mol. Its IUPAC name is (2R,3S,4S)-3-prop-2-enyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid.

Molecular Properties

Compound Name(2R,3S,4S)-3-prop-2-enyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid
PubChem CID57412300
Molecular FormulaC11H12N2O2
Molecular Weight204.23 g/mol
Exact Mass204.09
IUPAC Name(2R,3S,4S)-3-prop-2-enyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid
SMILESC=CC[C@H]1[C@@H]2Cc3c(C(=O)O)n[nH]c3[C@H]12
InChIInChI=1S/C11H12N2O2/c1-2-3-5-6-4-7-9(8(5)6)12-13-10(7)11(14)15/h2,5-6,8H,1,3-4H2,(H,12,13)(H,14,15)/t5-,6-,8+/m0/s1
InChIKeyPFNXDXYYLHIYHO-VMHSAVOQSA-N
XLogP1.57
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-3-prop-2-enyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid?
The IUPAC name of (2R,3S,4S)-3-prop-2-enyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid (CID 57412300) is (2R,3S,4S)-3-prop-2-enyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid.
What is the SMILES notation for (2R,3S,4S)-3-prop-2-enyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid?
The canonical SMILES for (2R,3S,4S)-3-prop-2-enyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid is C=CC[C@H]1[C@@H]2Cc3c(C(=O)O)n[nH]c3[C@H]12.
What is the InChIKey of (2R,3S,4S)-3-prop-2-enyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid?
The InChIKey is PFNXDXYYLHIYHO-VMHSAVOQSA-N. The full InChI is InChI=1S/C11H12N2O2/c1-2-3-5-6-4-7-9(8(5)6)12-13-10(7)11(14)15/h2,5-6,8H,1,3-4H2,(H,12,13)(H,14,15)/t5-,6-,8+/m0/s1.
What are the key properties of (2R,3S,4S)-3-prop-2-enyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid?
(2R,3S,4S)-3-prop-2-enyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid has a molecular weight of 204.23 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-3-prop-2-enyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid is sourced from PubChem (CID 57412300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).