(1aS,2R,7bS)-2-methyl-6-nitro-2-propan-2-yl-1a,7b-dihydrooxireno[2,3-c]chromene

C13H15NO4 — CID 11673226

IUPAC(1aS,2R,7bS)-2-methyl-6-nitro-2-propan-2-yl-1a,7b-dihydrooxireno[2,3-c]chromene
SMILESCC(C)[C@@]1(C)Oc2ccc([N+](=O)[O-])cc2[C@@H]2O[C@@H]21
InChIInChI=1S/C13H15NO4/c1-7(2)13(3)12-11(17-12)9-6-8(14(15)16)4-5-10(9)18-13/h4-7,11-12H,1-3H3/t11-,12-,13+/m0/s1
InChIKeyLNBSESLJXFLMLH-RWMBFGLXSA-N
MW249.27 g/mol
LogP2.84
Rot. Bonds2

About (1aS,2R,7bS)-2-methyl-6-nitro-2-propan-2-yl-1a,7b-dihydrooxireno[2,3-c]chromene

(1aS,2R,7bS)-2-methyl-6-nitro-2-propan-2-yl-1a,7b-dihydrooxireno[2,3-c]chromene (PubChem CID 11673226) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is (1aS,2R,7bS)-2-methyl-6-nitro-2-propan-2-yl-1a,7b-dihydrooxireno[2,3-c]chromene.

Molecular Properties

Compound Name(1aS,2R,7bS)-2-methyl-6-nitro-2-propan-2-yl-1a,7b-dihydrooxireno[2,3-c]chromene
PubChem CID11673226
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name(1aS,2R,7bS)-2-methyl-6-nitro-2-propan-2-yl-1a,7b-dihydrooxireno[2,3-c]chromene
SMILESCC(C)[C@@]1(C)Oc2ccc([N+](=O)[O-])cc2[C@@H]2O[C@@H]21
InChIInChI=1S/C13H15NO4/c1-7(2)13(3)12-11(17-12)9-6-8(14(15)16)4-5-10(9)18-13/h4-7,11-12H,1-3H3/t11-,12-,13+/m0/s1
InChIKeyLNBSESLJXFLMLH-RWMBFGLXSA-N
XLogP2.84
TPSA64.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 52.84
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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-(dimethoxymethyl)-2-methyl-6-nitro-1a,7b-dihydrooxireno[2,3-c]chromene
CID 18351946
(1aR,2R,7bR)-2-(diethoxymethyl)-2-methyl-6-nitro-1a,7b-dihydrooxireno[2,3-c]chromene
CID 87740235
(1aR,2R,7bR)-2-(methoxymethyl)-2-methyl-6-nitro-1a,7b-dihydrooxireno[2,3-c]chromene
CID 87740902
(1aR,7bS)-6-nitrospiro[1a,7b-dihydrooxireno[2,3-c]chromene-2,1'-cyclohexane]
CID 129405569
2,2-dibutyl-6-nitro-1a,7b-dihydrooxireno[2,3-c]chromene
CID 19982682
6,6-dimethyl-3-nitro-1a,6a-dihydroindeno[1,2-b]oxirene
CID 14896382
4-amino-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol
CID 18351891
(3R,4S)-4-(dimethylamino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol
CID 54363446
(3R,4S)-2,2-dimethyl-4-(methylamino)-6-nitro-3,4-dihydrochromen-3-ol
CID 54298060
3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromene-4-carboxamide
CID 19939968
(3S,4R)-4-amino-2,2-bis(methoxymethyl)-6-nitro-3,4-dihydrochromen-3-ol
CID 10637786
2,2,3,3-tetrafluoro-6-nitro-1,4-benzodioxine
CID 13255697

Frequently Asked Questions

What is the IUPAC name of (1aS,2R,7bS)-2-methyl-6-nitro-2-propan-2-yl-1a,7b-dihydrooxireno[2,3-c]chromene?
The IUPAC name of (1aS,2R,7bS)-2-methyl-6-nitro-2-propan-2-yl-1a,7b-dihydrooxireno[2,3-c]chromene (CID 11673226) is (1aS,2R,7bS)-2-methyl-6-nitro-2-propan-2-yl-1a,7b-dihydrooxireno[2,3-c]chromene.
What is the SMILES notation for (1aS,2R,7bS)-2-methyl-6-nitro-2-propan-2-yl-1a,7b-dihydrooxireno[2,3-c]chromene?
The canonical SMILES for (1aS,2R,7bS)-2-methyl-6-nitro-2-propan-2-yl-1a,7b-dihydrooxireno[2,3-c]chromene is CC(C)[C@@]1(C)Oc2ccc([N+](=O)[O-])cc2[C@@H]2O[C@@H]21.
What is the InChIKey of (1aS,2R,7bS)-2-methyl-6-nitro-2-propan-2-yl-1a,7b-dihydrooxireno[2,3-c]chromene?
The InChIKey is LNBSESLJXFLMLH-RWMBFGLXSA-N. The full InChI is InChI=1S/C13H15NO4/c1-7(2)13(3)12-11(17-12)9-6-8(14(15)16)4-5-10(9)18-13/h4-7,11-12H,1-3H3/t11-,12-,13+/m0/s1.
What are the key properties of (1aS,2R,7bS)-2-methyl-6-nitro-2-propan-2-yl-1a,7b-dihydrooxireno[2,3-c]chromene?
(1aS,2R,7bS)-2-methyl-6-nitro-2-propan-2-yl-1a,7b-dihydrooxireno[2,3-c]chromene has a molecular weight of 249.27 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,2R,7bS)-2-methyl-6-nitro-2-propan-2-yl-1a,7b-dihydrooxireno[2,3-c]chromene is sourced from PubChem (CID 11673226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).