(3aR,6aR)-3,6-diamino-2,5-dinitro-1,4-dihydropentalene-3a,6a-dicarbonitrile

C10H8N6O4 — CID 7046768

IUPAC(3aR,6aR)-3,6-diamino-2,5-dinitro-1,4-dihydropentalene-3a,6a-dicarbonitrile
SMILESN#C[C@]12CC([N+](=O)[O-])=C(N)[C@@]1(C#N)CC([N+](=O)[O-])=C2N
InChIInChI=1S/C10H8N6O4/c11-3-9-1-5(15(17)18)7(13)10(9,4-12)2-6(8(9)14)16(19)20/h1-2,13-14H2/t9-,10-/m0/s1
InChIKeyKOKNDQFAJTYOKR-UWVGGRQHSA-N
MW276.21 g/mol
LogP-0.29
Rot. Bonds2

About (3aR,6aR)-3,6-diamino-2,5-dinitro-1,4-dihydropentalene-3a,6a-dicarbonitrile

(3aR,6aR)-3,6-diamino-2,5-dinitro-1,4-dihydropentalene-3a,6a-dicarbonitrile (PubChem CID 7046768) has the molecular formula C10H8N6O4 and a molecular weight of 276.21 g/mol. Its IUPAC name is (3aR,6aR)-3,6-diamino-2,5-dinitro-1,4-dihydropentalene-3a,6a-dicarbonitrile.

Molecular Properties

Compound Name(3aR,6aR)-3,6-diamino-2,5-dinitro-1,4-dihydropentalene-3a,6a-dicarbonitrile
PubChem CID7046768
Molecular FormulaC10H8N6O4
Molecular Weight276.21 g/mol
Exact Mass276.06
IUPAC Name(3aR,6aR)-3,6-diamino-2,5-dinitro-1,4-dihydropentalene-3a,6a-dicarbonitrile
SMILESN#C[C@]12CC([N+](=O)[O-])=C(N)[C@@]1(C#N)CC([N+](=O)[O-])=C2N
InChIInChI=1S/C10H8N6O4/c11-3-9-1-5(15(17)18)7(13)10(9,4-12)2-6(8(9)14)16(19)20/h1-2,13-14H2/t9-,10-/m0/s1
InChIKeyKOKNDQFAJTYOKR-UWVGGRQHSA-N
XLogP-0.29
TPSA185.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.21
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 (3aR,6aR)-3,6-diamino-2,5-dinitro-1,4-dihydropentalene-3a,6a-dicarbonitrile?
The IUPAC name of (3aR,6aR)-3,6-diamino-2,5-dinitro-1,4-dihydropentalene-3a,6a-dicarbonitrile (CID 7046768) is (3aR,6aR)-3,6-diamino-2,5-dinitro-1,4-dihydropentalene-3a,6a-dicarbonitrile.
What is the SMILES notation for (3aR,6aR)-3,6-diamino-2,5-dinitro-1,4-dihydropentalene-3a,6a-dicarbonitrile?
The canonical SMILES for (3aR,6aR)-3,6-diamino-2,5-dinitro-1,4-dihydropentalene-3a,6a-dicarbonitrile is N#C[C@]12CC([N+](=O)[O-])=C(N)[C@@]1(C#N)CC([N+](=O)[O-])=C2N.
What is the InChIKey of (3aR,6aR)-3,6-diamino-2,5-dinitro-1,4-dihydropentalene-3a,6a-dicarbonitrile?
The InChIKey is KOKNDQFAJTYOKR-UWVGGRQHSA-N. The full InChI is InChI=1S/C10H8N6O4/c11-3-9-1-5(15(17)18)7(13)10(9,4-12)2-6(8(9)14)16(19)20/h1-2,13-14H2/t9-,10-/m0/s1.
What are the key properties of (3aR,6aR)-3,6-diamino-2,5-dinitro-1,4-dihydropentalene-3a,6a-dicarbonitrile?
(3aR,6aR)-3,6-diamino-2,5-dinitro-1,4-dihydropentalene-3a,6a-dicarbonitrile has a molecular weight of 276.21 g/mol, XLogP of -0.29, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-3,6-diamino-2,5-dinitro-1,4-dihydropentalene-3a,6a-dicarbonitrile is sourced from PubChem (CID 7046768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).