N-[(3aR,7aR)-1,3,3a,5,6,7a-hexahydro-[1,4]dioxino[2,3-d]imidazol-2-ylidene]nitramide

C5H8N4O4 — CID 136672591

IUPACN-[(3aR,7aR)-1,3,3a,5,6,7a-hexahydro-[1,4]dioxino[2,3-d]imidazol-2-ylidene]nitramide
SMILESO=[N+]([O-])N=C1N[C@@H]2OCCO[C@H]2N1
InChIInChI=1S/C5H8N4O4/c10-9(11)8-5-6-3-4(7-5)13-2-1-12-3/h3-4H,1-2H2,(H2,6,7,8)/t3-,4-/m1/s1
InChIKeyIASYCZHFRDOMIH-QWWZWVQMSA-N
MW188.14 g/mol
LogP-1.57
Rot. Bonds1

About N-[(3aR,7aR)-1,3,3a,5,6,7a-hexahydro-[1,4]dioxino[2,3-d]imidazol-2-ylidene]nitramide

N-[(3aR,7aR)-1,3,3a,5,6,7a-hexahydro-[1,4]dioxino[2,3-d]imidazol-2-ylidene]nitramide (PubChem CID 136672591) has the molecular formula C5H8N4O4 and a molecular weight of 188.14 g/mol. Its IUPAC name is N-[(3aR,7aR)-1,3,3a,5,6,7a-hexahydro-[1,4]dioxino[2,3-d]imidazol-2-ylidene]nitramide.

Molecular Properties

Compound NameN-[(3aR,7aR)-1,3,3a,5,6,7a-hexahydro-[1,4]dioxino[2,3-d]imidazol-2-ylidene]nitramide
PubChem CID136672591
Molecular FormulaC5H8N4O4
Molecular Weight188.14 g/mol
Exact Mass188.05
IUPAC NameN-[(3aR,7aR)-1,3,3a,5,6,7a-hexahydro-[1,4]dioxino[2,3-d]imidazol-2-ylidene]nitramide
SMILESO=[N+]([O-])N=C1N[C@@H]2OCCO[C@H]2N1
InChIInChI=1S/C5H8N4O4/c10-9(11)8-5-6-3-4(7-5)13-2-1-12-3/h3-4H,1-2H2,(H2,6,7,8)/t3-,4-/m1/s1
InChIKeyIASYCZHFRDOMIH-QWWZWVQMSA-N
XLogP-1.57
TPSA98.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.14
LogP ≤ 5-1.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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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Related Compounds

(NZ)-N-[(4aS,7aS)-6-oxo-2,4,4a,5,7,7a-hexahydro-1H-imidazo[4,5-e][1,2,4]triazin-3-ylidene]nitramide
CID 135938772
N-[5-(2-hydroxyethyl)-1,3,5-triazinan-2-ylidene]nitramide
CID 135498140
(NE)-N-(oxadiazinan-4-ylidene)nitramide
CID 135753905
N-[1-[1-(oxolan-2-yl)ethyl]imidazolidin-2-ylidene]nitramide
CID 139703759
N-(3,4-dihydro-1,2,4-triazol-5-ylidene)nitramide
CID 173496901
(NE)-N-(1,3-thiazolidin-2-ylidene)nitramide
CID 135798723
N-(4-methyl-1-prop-1-enylimidazolidin-2-ylidene)nitramide
CID 139678831
2,5-dinitrocyclopentan-1-one
CID 24972993
3-nitro-1,4-dioxan-2-amine
CID 174793708
N-(1-chloro-3,3-dimethyl-2-bicyclo[2.2.1]heptanylidene)nitramide
CID 71382235
1,3-dimethyl-2-nitro-1-(oxolan-2-yl)guanidine
CID 154397272
N-[5-tert-butyl-1-(oxolan-3-ylmethyl)-1,3,5-triazinan-2-ylidene]nitramide
CID 139743756

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,7aR)-1,3,3a,5,6,7a-hexahydro-[1,4]dioxino[2,3-d]imidazol-2-ylidene]nitramide?
The IUPAC name of N-[(3aR,7aR)-1,3,3a,5,6,7a-hexahydro-[1,4]dioxino[2,3-d]imidazol-2-ylidene]nitramide (CID 136672591) is N-[(3aR,7aR)-1,3,3a,5,6,7a-hexahydro-[1,4]dioxino[2,3-d]imidazol-2-ylidene]nitramide.
What is the SMILES notation for N-[(3aR,7aR)-1,3,3a,5,6,7a-hexahydro-[1,4]dioxino[2,3-d]imidazol-2-ylidene]nitramide?
The canonical SMILES for N-[(3aR,7aR)-1,3,3a,5,6,7a-hexahydro-[1,4]dioxino[2,3-d]imidazol-2-ylidene]nitramide is O=[N+]([O-])N=C1N[C@@H]2OCCO[C@H]2N1.
What is the InChIKey of N-[(3aR,7aR)-1,3,3a,5,6,7a-hexahydro-[1,4]dioxino[2,3-d]imidazol-2-ylidene]nitramide?
The InChIKey is IASYCZHFRDOMIH-QWWZWVQMSA-N. The full InChI is InChI=1S/C5H8N4O4/c10-9(11)8-5-6-3-4(7-5)13-2-1-12-3/h3-4H,1-2H2,(H2,6,7,8)/t3-,4-/m1/s1.
What are the key properties of N-[(3aR,7aR)-1,3,3a,5,6,7a-hexahydro-[1,4]dioxino[2,3-d]imidazol-2-ylidene]nitramide?
N-[(3aR,7aR)-1,3,3a,5,6,7a-hexahydro-[1,4]dioxino[2,3-d]imidazol-2-ylidene]nitramide has a molecular weight of 188.14 g/mol, XLogP of -1.57, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,7aR)-1,3,3a,5,6,7a-hexahydro-[1,4]dioxino[2,3-d]imidazol-2-ylidene]nitramide is sourced from PubChem (CID 136672591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).