(6aR,10aS)-1,8,9-trimethyl-10a-nitro-7,10-dihydro-6aH-tetrazolo[5,1-a]isoquinolin-1-ium

C12H16N5O2+ — CID 56594702

IUPAC(6aR,10aS)-1,8,9-trimethyl-10a-nitro-7,10-dihydro-6aH-tetrazolo[5,1-a]isoquinolin-1-ium
SMILESCC1=C(C)C[C@@]2([N+](=O)[O-])c3n(nn[n+]3C)C=C[C@H]2C1
InChIInChI=1S/C12H16N5O2/c1-8-6-10-4-5-16-11(15(3)13-14-16)12(10,17(18)19)7-9(8)2/h4-5,10H,6-7H2,1-3H3/q+1/t10-,12-/m0/s1
InChIKeyFWVUMRLMOZNULX-JQWIXIFHSA-N
MW262.29 g/mol
LogP0.81
Rot. Bonds1

About (6aR,10aS)-1,8,9-trimethyl-10a-nitro-7,10-dihydro-6aH-tetrazolo[5,1-a]isoquinolin-1-ium

(6aR,10aS)-1,8,9-trimethyl-10a-nitro-7,10-dihydro-6aH-tetrazolo[5,1-a]isoquinolin-1-ium (PubChem CID 56594702) has the molecular formula C12H16N5O2+ and a molecular weight of 262.29 g/mol. Its IUPAC name is (6aR,10aS)-1,8,9-trimethyl-10a-nitro-7,10-dihydro-6aH-tetrazolo[5,1-a]isoquinolin-1-ium.

Molecular Properties

Compound Name(6aR,10aS)-1,8,9-trimethyl-10a-nitro-7,10-dihydro-6aH-tetrazolo[5,1-a]isoquinolin-1-ium
PubChem CID56594702
Molecular FormulaC12H16N5O2+
Molecular Weight262.29 g/mol
Exact Mass262.13
IUPAC Name(6aR,10aS)-1,8,9-trimethyl-10a-nitro-7,10-dihydro-6aH-tetrazolo[5,1-a]isoquinolin-1-ium
SMILESCC1=C(C)C[C@@]2([N+](=O)[O-])c3n(nn[n+]3C)C=C[C@H]2C1
InChIInChI=1S/C12H16N5O2/c1-8-6-10-4-5-16-11(15(3)13-14-16)12(10,17(18)19)7-9(8)2/h4-5,10H,6-7H2,1-3H3/q+1/t10-,12-/m0/s1
InChIKeyFWVUMRLMOZNULX-JQWIXIFHSA-N
XLogP0.81
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6aR,10aS)-1,8,9-trimethyl-10a-nitro-7,10-dihydro-6aH-tetrazolo[5,1-a]isoquinolin-1-ium?
The IUPAC name of (6aR,10aS)-1,8,9-trimethyl-10a-nitro-7,10-dihydro-6aH-tetrazolo[5,1-a]isoquinolin-1-ium (CID 56594702) is (6aR,10aS)-1,8,9-trimethyl-10a-nitro-7,10-dihydro-6aH-tetrazolo[5,1-a]isoquinolin-1-ium.
What is the SMILES notation for (6aR,10aS)-1,8,9-trimethyl-10a-nitro-7,10-dihydro-6aH-tetrazolo[5,1-a]isoquinolin-1-ium?
The canonical SMILES for (6aR,10aS)-1,8,9-trimethyl-10a-nitro-7,10-dihydro-6aH-tetrazolo[5,1-a]isoquinolin-1-ium is CC1=C(C)C[C@@]2([N+](=O)[O-])c3n(nn[n+]3C)C=C[C@H]2C1.
What is the InChIKey of (6aR,10aS)-1,8,9-trimethyl-10a-nitro-7,10-dihydro-6aH-tetrazolo[5,1-a]isoquinolin-1-ium?
The InChIKey is FWVUMRLMOZNULX-JQWIXIFHSA-N. The full InChI is InChI=1S/C12H16N5O2/c1-8-6-10-4-5-16-11(15(3)13-14-16)12(10,17(18)19)7-9(8)2/h4-5,10H,6-7H2,1-3H3/q+1/t10-,12-/m0/s1.
What are the key properties of (6aR,10aS)-1,8,9-trimethyl-10a-nitro-7,10-dihydro-6aH-tetrazolo[5,1-a]isoquinolin-1-ium?
(6aR,10aS)-1,8,9-trimethyl-10a-nitro-7,10-dihydro-6aH-tetrazolo[5,1-a]isoquinolin-1-ium has a molecular weight of 262.29 g/mol, XLogP of 0.81, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,10aS)-1,8,9-trimethyl-10a-nitro-7,10-dihydro-6aH-tetrazolo[5,1-a]isoquinolin-1-ium is sourced from PubChem (CID 56594702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).