2,4,6-trinitro-N-(3,3,3-trinitropropyl)aniline

C9H7N7O12 — CID 71366056

IUPAC2,4,6-trinitro-N-(3,3,3-trinitropropyl)aniline
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(NCCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C9H7N7O12/c17-11(18)5-3-6(12(19)20)8(7(4-5)13(21)22)10-2-1-9(14(23)24,15(25)26)16(27)28/h3-4,10H,1-2H2
InChIKeyCOGBUERKFLIJOW-UHFFFAOYSA-N
MW405.19 g/mol
LogP0.70
Rot. Bonds10

About 2,4,6-trinitro-N-(3,3,3-trinitropropyl)aniline

2,4,6-trinitro-N-(3,3,3-trinitropropyl)aniline (PubChem CID 71366056) has the molecular formula C9H7N7O12 and a molecular weight of 405.19 g/mol. Its IUPAC name is 2,4,6-trinitro-N-(3,3,3-trinitropropyl)aniline.

Molecular Properties

Compound Name2,4,6-trinitro-N-(3,3,3-trinitropropyl)aniline
PubChem CID71366056
Molecular FormulaC9H7N7O12
Molecular Weight405.19 g/mol
Exact Mass405.02
IUPAC Name2,4,6-trinitro-N-(3,3,3-trinitropropyl)aniline
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(NCCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C9H7N7O12/c17-11(18)5-3-6(12(19)20)8(7(4-5)13(21)22)10-2-1-9(14(23)24,15(25)26)16(27)28/h3-4,10H,1-2H2
InChIKeyCOGBUERKFLIJOW-UHFFFAOYSA-N
XLogP0.70
TPSA270.87 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.19
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

2,4,6-trinitro-N-(2,4,6-trinitrophenyl)aniline
CID 8576
N-(3,3-dimethylbutyl)-2,6-difluoro-4-nitroaniline
CID 114048007
potassium;hydride;2,4,6-trinitro-N-(2,4,6-trinitrophenyl)aniline
CID 173446524
N-(2,4,6-trinitroanilino)hydroxylamine
CID 174855795
2-(3-hydroxypropylamino)-3,5-dinitrobenzoic acid
CID 2834890
2-(2,4-dinitro-6-phenylanilino)ethanol
CID 156539237
calcium bis(2,4,6-trinitrophenolate)
CID 517024
2,6-dinitro-N-propyl-4-(trifluoromethyl)aniline
CID 16379
2-(5-carboxypentylamino)-3,5-dinitrobenzoic acid
CID 3111363
N-(2,6-dichlorophenyl)-2,4,6-trinitroaniline
CID 21440765
2,4,6-trinitro-N-(4-nitrophenyl)aniline
CID 631601
N-tert-butyl-3-(2,6-difluoro-4-nitroanilino)propanamide
CID 103828577

Frequently Asked Questions

What is the IUPAC name of 2,4,6-trinitro-N-(3,3,3-trinitropropyl)aniline?
The IUPAC name of 2,4,6-trinitro-N-(3,3,3-trinitropropyl)aniline (CID 71366056) is 2,4,6-trinitro-N-(3,3,3-trinitropropyl)aniline.
What is the SMILES notation for 2,4,6-trinitro-N-(3,3,3-trinitropropyl)aniline?
The canonical SMILES for 2,4,6-trinitro-N-(3,3,3-trinitropropyl)aniline is O=[N+]([O-])c1cc([N+](=O)[O-])c(NCCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])c([N+](=O)[O-])c1.
What is the InChIKey of 2,4,6-trinitro-N-(3,3,3-trinitropropyl)aniline?
The InChIKey is COGBUERKFLIJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N7O12/c17-11(18)5-3-6(12(19)20)8(7(4-5)13(21)22)10-2-1-9(14(23)24,15(25)26)16(27)28/h3-4,10H,1-2H2.
What are the key properties of 2,4,6-trinitro-N-(3,3,3-trinitropropyl)aniline?
2,4,6-trinitro-N-(3,3,3-trinitropropyl)aniline has a molecular weight of 405.19 g/mol, XLogP of 0.70, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trinitro-N-(3,3,3-trinitropropyl)aniline is sourced from PubChem (CID 71366056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).