(1S,5S)-3-benzyl-6-nitro-3-azabicyclo[3.1.0]hexane-2,4-dione

C12H10N2O4 — CID 98176114

IUPAC(1S,5S)-3-benzyl-6-nitro-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESO=C1[C@@H]2C([N+](=O)[O-])[C@H]2C(=O)N1Cc1ccccc1
InChIInChI=1S/C12H10N2O4/c15-11-8-9(10(8)14(17)18)12(16)13(11)6-7-4-2-1-3-5-7/h1-5,8-10H,6H2/t8-,9-/m0/s1
InChIKeyWQIUUYJXPBMPQC-IUCAKERBSA-N
MW246.22 g/mol
LogP0.45
Rot. Bonds3

About (1S,5S)-3-benzyl-6-nitro-3-azabicyclo[3.1.0]hexane-2,4-dione

(1S,5S)-3-benzyl-6-nitro-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 98176114) has the molecular formula C12H10N2O4 and a molecular weight of 246.22 g/mol. Its IUPAC name is (1S,5S)-3-benzyl-6-nitro-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name(1S,5S)-3-benzyl-6-nitro-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID98176114
Molecular FormulaC12H10N2O4
Molecular Weight246.22 g/mol
Exact Mass246.06
IUPAC Name(1S,5S)-3-benzyl-6-nitro-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESO=C1[C@@H]2C([N+](=O)[O-])[C@H]2C(=O)N1Cc1ccccc1
InChIInChI=1S/C12H10N2O4/c15-11-8-9(10(8)14(17)18)12(16)13(11)6-7-4-2-1-3-5-7/h1-5,8-10H,6H2/t8-,9-/m0/s1
InChIKeyWQIUUYJXPBMPQC-IUCAKERBSA-N
XLogP0.45
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3aR,4S,7S,7aR)-2-benzyl-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 99734182
(3aR,4R,7R,7aS)-2-benzyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 99173411
(1R,2S,3S,7R,8R,9S,10R,14S)-5,12-dibenzyl-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
CID 124717285
(3R,4R)-1-benzyl-3,4-dihydroxypyrrolidine-2,5-dione
CID 729946
(3S,3aR,6aS)-5-benzyl-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 1423122
(3R,3aR,6aR)-5-benzyl-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 100868114
(1R,2S,6R,7R,8S,10R)-4-benzyl-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 99720507
(1R,2S,6S,7R,8S,9S)-4-benzyl-8,9-dibromo-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 129447940
(1S,2R,6S,7R,8R,9S)-4-benzyl-8,9-dibromo-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98457395
(1R,2R,6S,7S)-4-benzyl-10-cyclohexylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 974004
methyl 3-benzyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 134346997
1-benzyl-3,4-bis(trimethylsilyl)pyrrolidine-2,5-dione
CID 10544651

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-3-benzyl-6-nitro-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of (1S,5S)-3-benzyl-6-nitro-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 98176114) is (1S,5S)-3-benzyl-6-nitro-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for (1S,5S)-3-benzyl-6-nitro-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for (1S,5S)-3-benzyl-6-nitro-3-azabicyclo[3.1.0]hexane-2,4-dione is O=C1[C@@H]2C([N+](=O)[O-])[C@H]2C(=O)N1Cc1ccccc1.
What is the InChIKey of (1S,5S)-3-benzyl-6-nitro-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is WQIUUYJXPBMPQC-IUCAKERBSA-N. The full InChI is InChI=1S/C12H10N2O4/c15-11-8-9(10(8)14(17)18)12(16)13(11)6-7-4-2-1-3-5-7/h1-5,8-10H,6H2/t8-,9-/m0/s1.
What are the key properties of (1S,5S)-3-benzyl-6-nitro-3-azabicyclo[3.1.0]hexane-2,4-dione?
(1S,5S)-3-benzyl-6-nitro-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 246.22 g/mol, XLogP of 0.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-3-benzyl-6-nitro-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 98176114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).