(2R,3S,4S)-3-prop-2-enyl-7-(2H-tetrazol-5-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene

C11H12N6 — CID 58906866

IUPAC(2R,3S,4S)-3-prop-2-enyl-7-(2H-tetrazol-5-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene
SMILESC=CC[C@H]1[C@@H]2Cc3c(-c4nn[nH]n4)n[nH]c3[C@H]12
InChIInChI=1S/C11H12N6/c1-2-3-5-6-4-7-9(8(5)6)12-13-10(7)11-14-16-17-15-11/h2,5-6,8H,1,3-4H2,(H,12,13)(H,14,15,16,17)/t5-,6-,8+/m0/s1
InChIKeyGEIJZLPFMLXVQN-VMHSAVOQSA-N
MW228.26 g/mol
LogP1.05
Rot. Bonds3

About (2R,3S,4S)-3-prop-2-enyl-7-(2H-tetrazol-5-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene

(2R,3S,4S)-3-prop-2-enyl-7-(2H-tetrazol-5-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene (PubChem CID 58906866) has the molecular formula C11H12N6 and a molecular weight of 228.26 g/mol. Its IUPAC name is (2R,3S,4S)-3-prop-2-enyl-7-(2H-tetrazol-5-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene.

Molecular Properties

Compound Name(2R,3S,4S)-3-prop-2-enyl-7-(2H-tetrazol-5-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene
PubChem CID58906866
Molecular FormulaC11H12N6
Molecular Weight228.26 g/mol
Exact Mass228.11
IUPAC Name(2R,3S,4S)-3-prop-2-enyl-7-(2H-tetrazol-5-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene
SMILESC=CC[C@H]1[C@@H]2Cc3c(-c4nn[nH]n4)n[nH]c3[C@H]12
InChIInChI=1S/C11H12N6/c1-2-3-5-6-4-7-9(8(5)6)12-13-10(7)11-14-16-17-15-11/h2,5-6,8H,1,3-4H2,(H,12,13)(H,14,15,16,17)/t5-,6-,8+/m0/s1
InChIKeyGEIJZLPFMLXVQN-VMHSAVOQSA-N
XLogP1.05
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.26
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-7-(2H-tetrazol-5-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene?
The IUPAC name of (2R,3S,4S)-3-prop-2-enyl-7-(2H-tetrazol-5-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene (CID 58906866) is (2R,3S,4S)-3-prop-2-enyl-7-(2H-tetrazol-5-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene.
What is the SMILES notation for (2R,3S,4S)-3-prop-2-enyl-7-(2H-tetrazol-5-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene?
The canonical SMILES for (2R,3S,4S)-3-prop-2-enyl-7-(2H-tetrazol-5-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene is C=CC[C@H]1[C@@H]2Cc3c(-c4nn[nH]n4)n[nH]c3[C@H]12.
What is the InChIKey of (2R,3S,4S)-3-prop-2-enyl-7-(2H-tetrazol-5-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene?
The InChIKey is GEIJZLPFMLXVQN-VMHSAVOQSA-N. The full InChI is InChI=1S/C11H12N6/c1-2-3-5-6-4-7-9(8(5)6)12-13-10(7)11-14-16-17-15-11/h2,5-6,8H,1,3-4H2,(H,12,13)(H,14,15,16,17)/t5-,6-,8+/m0/s1.
What are the key properties of (2R,3S,4S)-3-prop-2-enyl-7-(2H-tetrazol-5-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene?
(2R,3S,4S)-3-prop-2-enyl-7-(2H-tetrazol-5-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene has a molecular weight of 228.26 g/mol, XLogP of 1.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-3-prop-2-enyl-7-(2H-tetrazol-5-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene is sourced from PubChem (CID 58906866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).