6,6-dimethyl-3-nitro-1a,6a-dihydroindeno[1,2-b]oxirene

C11H11NO3 — CID 14896382

IUPAC6,6-dimethyl-3-nitro-1a,6a-dihydroindeno[1,2-b]oxirene
SMILESCC1(C)c2ccc([N+](=O)[O-])cc2C2OC21
InChIInChI=1S/C11H11NO3/c1-11(2)8-4-3-6(12(13)14)5-7(8)9-10(11)15-9/h3-5,9-10H,1-2H3
InChIKeyQEVFLVRVNBIPLV-UHFFFAOYSA-N
MW205.21 g/mol
LogP2.33
Rot. Bonds1

About 6,6-dimethyl-3-nitro-1a,6a-dihydroindeno[1,2-b]oxirene

6,6-dimethyl-3-nitro-1a,6a-dihydroindeno[1,2-b]oxirene (PubChem CID 14896382) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is 6,6-dimethyl-3-nitro-1a,6a-dihydroindeno[1,2-b]oxirene.

Molecular Properties

Compound Name6,6-dimethyl-3-nitro-1a,6a-dihydroindeno[1,2-b]oxirene
PubChem CID14896382
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Name6,6-dimethyl-3-nitro-1a,6a-dihydroindeno[1,2-b]oxirene
SMILESCC1(C)c2ccc([N+](=O)[O-])cc2C2OC21
InChIInChI=1S/C11H11NO3/c1-11(2)8-4-3-6(12(13)14)5-7(8)9-10(11)15-9/h3-5,9-10H,1-2H3
InChIKeyQEVFLVRVNBIPLV-UHFFFAOYSA-N
XLogP2.33
TPSA55.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(1aS,2R,7bS)-2-methyl-6-nitro-2-propan-2-yl-1a,7b-dihydrooxireno[2,3-c]chromene
CID 11673226
2-(dimethoxymethyl)-2-methyl-6-nitro-1a,7b-dihydrooxireno[2,3-c]chromene
CID 18351946
(1aR,2R,7bR)-2-(methoxymethyl)-2-methyl-6-nitro-1a,7b-dihydrooxireno[2,3-c]chromene
CID 87740902
2,2-dibutyl-6-nitro-1a,7b-dihydrooxireno[2,3-c]chromene
CID 19982682
(1aR,7bS)-6-nitrospiro[1a,7b-dihydrooxireno[2,3-c]chromene-2,1'-cyclohexane]
CID 129405569
(1aR,2R,7bR)-2-(diethoxymethyl)-2-methyl-6-nitro-1a,7b-dihydrooxireno[2,3-c]chromene
CID 87740235
3,3-dimethyl-6-nitro-1,2-dihydroinden-1-amine
CID 19365901
1-[(1S,2R)-2-hydroxy-3,3-dimethyl-6-nitro-1,2-dihydroinden-1-yl]pyrrolidin-2-one
CID 70382946
1-(2-hydroxy-3,3-dimethyl-6-nitro-1,2-dihydroinden-1-yl)piperidin-2-one
CID 14896385
1-benzyl-1-[(1R,2R)-2-hydroxy-3,3-dimethyl-6-nitro-1,2-dihydroinden-1-yl]urea
CID 54467903
1-(3,3-dimethyl-6-nitro-1,2-dihydroindol-2-yl)ethanone
CID 66876753
1-methyl-6-nitro-2,3-dihydro-1H-inden-2-ol
CID 21338542

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-3-nitro-1a,6a-dihydroindeno[1,2-b]oxirene?
The IUPAC name of 6,6-dimethyl-3-nitro-1a,6a-dihydroindeno[1,2-b]oxirene (CID 14896382) is 6,6-dimethyl-3-nitro-1a,6a-dihydroindeno[1,2-b]oxirene.
What is the SMILES notation for 6,6-dimethyl-3-nitro-1a,6a-dihydroindeno[1,2-b]oxirene?
The canonical SMILES for 6,6-dimethyl-3-nitro-1a,6a-dihydroindeno[1,2-b]oxirene is CC1(C)c2ccc([N+](=O)[O-])cc2C2OC21.
What is the InChIKey of 6,6-dimethyl-3-nitro-1a,6a-dihydroindeno[1,2-b]oxirene?
The InChIKey is QEVFLVRVNBIPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c1-11(2)8-4-3-6(12(13)14)5-7(8)9-10(11)15-9/h3-5,9-10H,1-2H3.
What are the key properties of 6,6-dimethyl-3-nitro-1a,6a-dihydroindeno[1,2-b]oxirene?
6,6-dimethyl-3-nitro-1a,6a-dihydroindeno[1,2-b]oxirene has a molecular weight of 205.21 g/mol, XLogP of 2.33, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-3-nitro-1a,6a-dihydroindeno[1,2-b]oxirene is sourced from PubChem (CID 14896382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).