(3aR,6aS)-4-nitro-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione

C4H5N5O4 — CID 7340165

IUPAC(3aR,6aS)-4-nitro-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione
SMILESO=C1N[C@H]2NC(=O)N([N+](=O)[O-])[C@H]2N1
InChIInChI=1S/C4H5N5O4/c10-3-5-1-2(7-3)8(9(12)13)4(11)6-1/h1-2H,(H,6,11)(H2,5,7,10)/t1-,2+/m0/s1
InChIKeyJKHUCXGVGAGENO-NHYDCYSISA-N
MW187.12 g/mol
LogP-1.83
Rot. Bonds1

About (3aR,6aS)-4-nitro-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione

(3aR,6aS)-4-nitro-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione (PubChem CID 7340165) has the molecular formula C4H5N5O4 and a molecular weight of 187.12 g/mol. Its IUPAC name is (3aR,6aS)-4-nitro-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione.

Molecular Properties

Compound Name(3aR,6aS)-4-nitro-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione
PubChem CID7340165
Molecular FormulaC4H5N5O4
Molecular Weight187.12 g/mol
Exact Mass187.03
IUPAC Name(3aR,6aS)-4-nitro-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione
SMILESO=C1N[C@H]2NC(=O)N([N+](=O)[O-])[C@H]2N1
InChIInChI=1S/C4H5N5O4/c10-3-5-1-2(7-3)8(9(12)13)4(11)6-1/h1-2H,(H,6,11)(H2,5,7,10)/t1-,2+/m0/s1
InChIKeyJKHUCXGVGAGENO-NHYDCYSISA-N
XLogP-1.83
TPSA116.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.12
LogP ≤ 5-1.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Related Compounds

(3aR,6aS)-4-ethyl-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione
CID 702901
2-[(3aS,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]acetate
CID 7071327
2-[(3aR,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]acetate
CID 7071328
1,3,3a,4,6,6a-hexahydro(213C)imidazolo[4,5-d](213C)imidazole-2,5-dione
CID 23626358
4,5-dihydroxy-1,3-dinitroimidazolidin-2-one
CID 11160074
4-[(3aR,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]butanoate
CID 6948548
4-(propan-2-yloxymethyl)-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione
CID 66779108
4-(2-methylbutyl)-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione
CID 18339352
4-butyl-5-sulfanylidene-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-2-one
CID 130008289
3,3a,4,6-tetranitro-1,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione
CID 19612675
2,8-diacetyl-2,4,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodecane-5,11-dione
CID 56690032
(1R,3S,7R,9R)-2,8-diacetyl-2,4,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodecane-5,11-dione
CID 95987832

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-4-nitro-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione?
The IUPAC name of (3aR,6aS)-4-nitro-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione (CID 7340165) is (3aR,6aS)-4-nitro-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione.
What is the SMILES notation for (3aR,6aS)-4-nitro-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione?
The canonical SMILES for (3aR,6aS)-4-nitro-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione is O=C1N[C@H]2NC(=O)N([N+](=O)[O-])[C@H]2N1.
What is the InChIKey of (3aR,6aS)-4-nitro-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione?
The InChIKey is JKHUCXGVGAGENO-NHYDCYSISA-N. The full InChI is InChI=1S/C4H5N5O4/c10-3-5-1-2(7-3)8(9(12)13)4(11)6-1/h1-2H,(H,6,11)(H2,5,7,10)/t1-,2+/m0/s1.
What are the key properties of (3aR,6aS)-4-nitro-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione?
(3aR,6aS)-4-nitro-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione has a molecular weight of 187.12 g/mol, XLogP of -1.83, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-4-nitro-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione is sourced from PubChem (CID 7340165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).