potassium 12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxylic acid

C17H17KN3O4+ — CID 126467001

IUPACpotassium 12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxylic acid
SMILESCC12CCC(C(=O)O)(c3nc4cc([N+](=O)[O-])ccc4nc31)C2(C)C.[K+]
InChIInChI=1S/C17H17N3O4.K/c1-15(2)16(3)6-7-17(15,14(21)22)13-12(16)18-10-5-4-9(20(23)24)8-11(10)19-13;/h4-5,8H,6-7H2,1-3H3,(H,21,22);/q;+1
InChIKeyQPYHPOPFGWRPHV-UHFFFAOYSA-N
MW366.44 g/mol
LogP-0.04
Rot. Bonds2

About potassium 12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxylic acid

potassium 12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxylic acid (PubChem CID 126467001) has the molecular formula C17H17KN3O4+ and a molecular weight of 366.44 g/mol. Its IUPAC name is potassium 12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxylic acid.

Molecular Properties

Compound Namepotassium 12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxylic acid
PubChem CID126467001
Molecular FormulaC17H17KN3O4+
Molecular Weight366.44 g/mol
Exact Mass366.09
IUPAC Namepotassium 12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxylic acid
SMILESCC12CCC(C(=O)O)(c3nc4cc([N+](=O)[O-])ccc4nc31)C2(C)C.[K+]
InChIInChI=1S/C17H17N3O4.K/c1-15(2)16(3)6-7-17(15,14(21)22)13-12(16)18-10-5-4-9(20(23)24)8-11(10)19-13;/h4-5,8H,6-7H2,1-3H3,(H,21,22);/q;+1
InChIKeyQPYHPOPFGWRPHV-UHFFFAOYSA-N
XLogP-0.04
TPSA106.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze potassium 12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of potassium 12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxylic acid?
The IUPAC name of potassium 12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxylic acid (CID 126467001) is potassium 12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxylic acid.
What is the SMILES notation for potassium 12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxylic acid?
The canonical SMILES for potassium 12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxylic acid is CC12CCC(C(=O)O)(c3nc4cc([N+](=O)[O-])ccc4nc31)C2(C)C.[K+].
What is the InChIKey of potassium 12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxylic acid?
The InChIKey is QPYHPOPFGWRPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4.K/c1-15(2)16(3)6-7-17(15,14(21)22)13-12(16)18-10-5-4-9(20(23)24)8-11(10)19-13;/h4-5,8H,6-7H2,1-3H3,(H,21,22);/q;+1.
What are the key properties of potassium 12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxylic acid?
potassium 12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxylic acid has a molecular weight of 366.44 g/mol, XLogP of -0.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxylic acid is sourced from PubChem (CID 126467001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).