[amino-(carbamoylamino)methylidene]azanium;[4,6-bis(difluoroamino)-1,3,5-triazin-2-yl]-nitroazanide

C5H7F4N11O3 — CID 139255650

IUPAC[amino-(carbamoylamino)methylidene]azanium;[4,6-bis(difluoroamino)-1,3,5-triazin-2-yl]-nitroazanide
SMILESNC(=[NH2+])NC(N)=O.O=[N+]([O-])[N-]c1nc(N(F)F)nc(N(F)F)n1
InChIInChI=1S/C3F4N7O2.C2H6N4O/c4-12(5)2-8-1(11-14(15)16)9-3(10-2)13(6)7;3-1(4)6-2(5)7/h;(H6,3,4,5,6,7)/q-1;/p+1
InChIKeyZHKWQMOLWKCKRR-UHFFFAOYSA-O
MW345.18 g/mol
LogP-2.05
Rot. Bonds4

About [amino-(carbamoylamino)methylidene]azanium;[4,6-bis(difluoroamino)-1,3,5-triazin-2-yl]-nitroazanide

[amino-(carbamoylamino)methylidene]azanium;[4,6-bis(difluoroamino)-1,3,5-triazin-2-yl]-nitroazanide (PubChem CID 139255650) has the molecular formula C5H7F4N11O3 and a molecular weight of 345.18 g/mol. Its IUPAC name is [amino-(carbamoylamino)methylidene]azanium;[4,6-bis(difluoroamino)-1,3,5-triazin-2-yl]-nitroazanide.

Molecular Properties

Compound Name[amino-(carbamoylamino)methylidene]azanium;[4,6-bis(difluoroamino)-1,3,5-triazin-2-yl]-nitroazanide
PubChem CID139255650
Molecular FormulaC5H7F4N11O3
Molecular Weight345.18 g/mol
Exact Mass345.07
IUPAC Name[amino-(carbamoylamino)methylidene]azanium;[4,6-bis(difluoroamino)-1,3,5-triazin-2-yl]-nitroazanide
SMILESNC(=[NH2+])NC(N)=O.O=[N+]([O-])[N-]c1nc(N(F)F)nc(N(F)F)n1
InChIInChI=1S/C3F4N7O2.C2H6N4O/c4-12(5)2-8-1(11-14(15)16)9-3(10-2)13(6)7;3-1(4)6-2(5)7/h;(H6,3,4,5,6,7)/q-1;/p+1
InChIKeyZHKWQMOLWKCKRR-UHFFFAOYSA-O
XLogP-2.05
TPSA209.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.18
LogP ≤ 5-2.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

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Related Compounds

[4,6-Bis(difluoroamino)-1,3,5-triazin-2-yl]-nitroazanide;diaminomethylideneazanium
CID 139255627
[Amino-(carbamoylamino)methylidene]azanium;(4,6-diazido-1,3,5-triazin-2-yl)-nitroazanide
CID 139255648
[Amino-(carbamoylamino)methylidene]azanium;(4,6-dinitro-1,3,5-triazin-2-yl)-nitroazanide
CID 139255649
[Amino-(carbamoylamino)methylidene]azanium;(4,6-dinitrooxy-1,3,5-triazin-2-yl)-nitroazanide
CID 139255651
[Amino-(carbamoylamino)methylidene]azanium;(4,6-diamino-1,3,5-triazin-2-yl)-nitroazanide
CID 139255652

Frequently Asked Questions

What is the IUPAC name of [amino-(carbamoylamino)methylidene]azanium;[4,6-bis(difluoroamino)-1,3,5-triazin-2-yl]-nitroazanide?
The IUPAC name of [amino-(carbamoylamino)methylidene]azanium;[4,6-bis(difluoroamino)-1,3,5-triazin-2-yl]-nitroazanide (CID 139255650) is [amino-(carbamoylamino)methylidene]azanium;[4,6-bis(difluoroamino)-1,3,5-triazin-2-yl]-nitroazanide.
What is the SMILES notation for [amino-(carbamoylamino)methylidene]azanium;[4,6-bis(difluoroamino)-1,3,5-triazin-2-yl]-nitroazanide?
The canonical SMILES for [amino-(carbamoylamino)methylidene]azanium;[4,6-bis(difluoroamino)-1,3,5-triazin-2-yl]-nitroazanide is NC(=[NH2+])NC(N)=O.O=[N+]([O-])[N-]c1nc(N(F)F)nc(N(F)F)n1.
What is the InChIKey of [amino-(carbamoylamino)methylidene]azanium;[4,6-bis(difluoroamino)-1,3,5-triazin-2-yl]-nitroazanide?
The InChIKey is ZHKWQMOLWKCKRR-UHFFFAOYSA-O. The full InChI is InChI=1S/C3F4N7O2.C2H6N4O/c4-12(5)2-8-1(11-14(15)16)9-3(10-2)13(6)7;3-1(4)6-2(5)7/h;(H6,3,4,5,6,7)/q-1;/p+1.
What are the key properties of [amino-(carbamoylamino)methylidene]azanium;[4,6-bis(difluoroamino)-1,3,5-triazin-2-yl]-nitroazanide?
[amino-(carbamoylamino)methylidene]azanium;[4,6-bis(difluoroamino)-1,3,5-triazin-2-yl]-nitroazanide has a molecular weight of 345.18 g/mol, XLogP of -2.05, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-(carbamoylamino)methylidene]azanium;[4,6-bis(difluoroamino)-1,3,5-triazin-2-yl]-nitroazanide is sourced from PubChem (CID 139255650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).