4,12,17-trinitropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-1-carboxylic acid

C21H11N3O8 — CID 140911073

IUPAC4,12,17-trinitropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-1-carboxylic acid
SMILESO=C(O)C12c3cc([N+](=O)[O-])ccc3C(c3ccc([N+](=O)[O-])cc31)c1ccc([N+](=O)[O-])cc12
InChIInChI=1S/C21H11N3O8/c25-20(26)21-16-7-10(22(27)28)1-4-13(16)19(14-5-2-11(23(29)30)8-17(14)21)15-6-3-12(24(31)32)9-18(15)21/h1-9,19H,(H,25,26)
InChIKeyNQCVUZGRRJTJBA-UHFFFAOYSA-N
MW433.33 g/mol
LogP3.64
Rot. Bonds4

About 4,12,17-trinitropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-1-carboxylic acid

4,12,17-trinitropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-1-carboxylic acid (PubChem CID 140911073) has the molecular formula C21H11N3O8 and a molecular weight of 433.33 g/mol. Its IUPAC name is 4,12,17-trinitropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-1-carboxylic acid.

Molecular Properties

Compound Name4,12,17-trinitropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-1-carboxylic acid
PubChem CID140911073
Molecular FormulaC21H11N3O8
Molecular Weight433.33 g/mol
Exact Mass433.05
IUPAC Name4,12,17-trinitropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-1-carboxylic acid
SMILESO=C(O)C12c3cc([N+](=O)[O-])ccc3C(c3ccc([N+](=O)[O-])cc31)c1ccc([N+](=O)[O-])cc12
InChIInChI=1S/C21H11N3O8/c25-20(26)21-16-7-10(22(27)28)1-4-13(16)19(14-5-2-11(23(29)30)8-17(14)21)15-6-3-12(24(31)32)9-18(15)21/h1-9,19H,(H,25,26)
InChIKeyNQCVUZGRRJTJBA-UHFFFAOYSA-N
XLogP3.64
TPSA166.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.33
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4,12,17-trinitropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-1-carboxylic acid with MolForge

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Related Compounds

4,11,17-trinitropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-1-carboxylic acid;4,11,18-trinitropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-1-carboxylic acid;4,12,17-trinitropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-1-carboxylic acid
CID 158669516
1-(2-amino-5-nitrophenyl)cyclohexane-1-carboxylic acid
CID 106702474
4-(2-amino-5-nitrophenyl)oxane-4-carboxylic acid
CID 106702274
(2S,3S)-2,3-bis(4-nitrophenyl)oxirane-2,3-dicarboxylic acid
CID 87672796
4-amino-6-nitro-2,3-dihydrochromene-4-carboxylic acid
CID 82046102
1-methyl-4,12-dinitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene
CID 15206041
methyl 4,12-dinitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-1-carboxylate
CID 15206076
3-(5-nitro-2,3-dihydro-1H-inden-1-yl)propanoic acid
CID 19696206
7,7'-dinitro-9,9'-spirobi[fluorene]-2,2'-diamine
CID 102316953
(2S)-5-nitro-2,3-dihydro-1H-inden-2-amine;hydrochloride
CID 56972107
bis(4-nitrophthalic acid);zirconium
CID 5176883
4,12-dinitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-1-carbonitrile
CID 15206070

Frequently Asked Questions

What is the IUPAC name of 4,12,17-trinitropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-1-carboxylic acid?
The IUPAC name of 4,12,17-trinitropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-1-carboxylic acid (CID 140911073) is 4,12,17-trinitropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-1-carboxylic acid.
What is the SMILES notation for 4,12,17-trinitropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-1-carboxylic acid?
The canonical SMILES for 4,12,17-trinitropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-1-carboxylic acid is O=C(O)C12c3cc([N+](=O)[O-])ccc3C(c3ccc([N+](=O)[O-])cc31)c1ccc([N+](=O)[O-])cc12.
What is the InChIKey of 4,12,17-trinitropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-1-carboxylic acid?
The InChIKey is NQCVUZGRRJTJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11N3O8/c25-20(26)21-16-7-10(22(27)28)1-4-13(16)19(14-5-2-11(23(29)30)8-17(14)21)15-6-3-12(24(31)32)9-18(15)21/h1-9,19H,(H,25,26).
What are the key properties of 4,12,17-trinitropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-1-carboxylic acid?
4,12,17-trinitropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-1-carboxylic acid has a molecular weight of 433.33 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,12,17-trinitropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-1-carboxylic acid is sourced from PubChem (CID 140911073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).