N-(3,5-dinitramido-2,4,6-trinitrophenyl)nitramide

C6H3N9O12 — CID 20977656

IUPACN-(3,5-dinitramido-2,4,6-trinitrophenyl)nitramide
SMILESO=[N+]([O-])Nc1c([N+](=O)[O-])c(N[N+](=O)[O-])c([N+](=O)[O-])c(N[N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C6H3N9O12/c16-10(17)4-1(7-13(22)23)5(11(18)19)3(9-15(26)27)6(12(20)21)2(4)8-14(24)25/h7-9H
InChIKeyPBFAVXPWNNQAJY-UHFFFAOYSA-N
MW393.14 g/mol
LogP0.22
Rot. Bonds9

About N-(3,5-dinitramido-2,4,6-trinitrophenyl)nitramide

N-(3,5-dinitramido-2,4,6-trinitrophenyl)nitramide (PubChem CID 20977656) has the molecular formula C6H3N9O12 and a molecular weight of 393.14 g/mol. Its IUPAC name is N-(3,5-dinitramido-2,4,6-trinitrophenyl)nitramide.

Molecular Properties

Compound NameN-(3,5-dinitramido-2,4,6-trinitrophenyl)nitramide
PubChem CID20977656
Molecular FormulaC6H3N9O12
Molecular Weight393.14 g/mol
Exact Mass392.99
IUPAC NameN-(3,5-dinitramido-2,4,6-trinitrophenyl)nitramide
SMILESO=[N+]([O-])Nc1c([N+](=O)[O-])c(N[N+](=O)[O-])c([N+](=O)[O-])c(N[N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C6H3N9O12/c16-10(17)4-1(7-13(22)23)5(11(18)19)3(9-15(26)27)6(12(20)21)2(4)8-14(24)25/h7-9H
InChIKeyPBFAVXPWNNQAJY-UHFFFAOYSA-N
XLogP0.22
TPSA294.93 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.14
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dinitramido-2,4,6-trinitrophenyl)nitramide?
The IUPAC name of N-(3,5-dinitramido-2,4,6-trinitrophenyl)nitramide (CID 20977656) is N-(3,5-dinitramido-2,4,6-trinitrophenyl)nitramide.
What is the SMILES notation for N-(3,5-dinitramido-2,4,6-trinitrophenyl)nitramide?
The canonical SMILES for N-(3,5-dinitramido-2,4,6-trinitrophenyl)nitramide is O=[N+]([O-])Nc1c([N+](=O)[O-])c(N[N+](=O)[O-])c([N+](=O)[O-])c(N[N+](=O)[O-])c1[N+](=O)[O-].
What is the InChIKey of N-(3,5-dinitramido-2,4,6-trinitrophenyl)nitramide?
The InChIKey is PBFAVXPWNNQAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3N9O12/c16-10(17)4-1(7-13(22)23)5(11(18)19)3(9-15(26)27)6(12(20)21)2(4)8-14(24)25/h7-9H.
What are the key properties of N-(3,5-dinitramido-2,4,6-trinitrophenyl)nitramide?
N-(3,5-dinitramido-2,4,6-trinitrophenyl)nitramide has a molecular weight of 393.14 g/mol, XLogP of 0.22, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dinitramido-2,4,6-trinitrophenyl)nitramide is sourced from PubChem (CID 20977656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).