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

C17H17N3O4 — CID 2951251

IUPAC12,15,15-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
InChIInChI=1S/C17H17N3O4/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)
InChIKeyHWUDCJQHSCEQFZ-UHFFFAOYSA-N
MW327.34 g/mol
LogP2.95
Rot. Bonds2

About 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

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 2951251) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is 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 Name12,15,15-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 CID2951251
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Name12,15,15-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
InChIInChI=1S/C17H17N3O4/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)
InChIKeyHWUDCJQHSCEQFZ-UHFFFAOYSA-N
XLogP2.95
TPSA106.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.95
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 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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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 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 2951251) is 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 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 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.
What is the InChIKey of 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 HWUDCJQHSCEQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4/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).
What are the key properties of 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?
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 327.34 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 2951251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).