4,4-difluoro-2,2-dimethyl-6-nitro-1,3a-dihydro-[1,3]oxazolo[3,2-a]indole

C12H12F2N2O3 — CID 102432657

IUPAC4,4-difluoro-2,2-dimethyl-6-nitro-1,3a-dihydro-[1,3]oxazolo[3,2-a]indole
SMILESCC1(C)CN2c3ccc([N+](=O)[O-])cc3C(F)(F)C2O1
InChIInChI=1S/C12H12F2N2O3/c1-11(2)6-15-9-4-3-7(16(17)18)5-8(9)12(13,14)10(15)19-11/h3-5,10H,6H2,1-2H3
InChIKeyKSLSQXMMTWMQBY-UHFFFAOYSA-N
MW270.24 g/mol
LogP2.64
Rot. Bonds1

About 4,4-difluoro-2,2-dimethyl-6-nitro-1,3a-dihydro-[1,3]oxazolo[3,2-a]indole

4,4-difluoro-2,2-dimethyl-6-nitro-1,3a-dihydro-[1,3]oxazolo[3,2-a]indole (PubChem CID 102432657) has the molecular formula C12H12F2N2O3 and a molecular weight of 270.24 g/mol. Its IUPAC name is 4,4-difluoro-2,2-dimethyl-6-nitro-1,3a-dihydro-[1,3]oxazolo[3,2-a]indole.

Molecular Properties

Compound Name4,4-difluoro-2,2-dimethyl-6-nitro-1,3a-dihydro-[1,3]oxazolo[3,2-a]indole
PubChem CID102432657
Molecular FormulaC12H12F2N2O3
Molecular Weight270.24 g/mol
Exact Mass270.08
IUPAC Name4,4-difluoro-2,2-dimethyl-6-nitro-1,3a-dihydro-[1,3]oxazolo[3,2-a]indole
SMILESCC1(C)CN2c3ccc([N+](=O)[O-])cc3C(F)(F)C2O1
InChIInChI=1S/C12H12F2N2O3/c1-11(2)6-15-9-4-3-7(16(17)18)5-8(9)12(13,14)10(15)19-11/h3-5,10H,6H2,1-2H3
InChIKeyKSLSQXMMTWMQBY-UHFFFAOYSA-N
XLogP2.64
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 52.64
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'}

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Related Compounds

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CID 19365901
1-methyl-5-nitrospiro[indole-3,4'-oxane]-2-one
CID 122459681
(4-nitrophenyl)-(2,2,6-trimethylmorpholin-4-yl)methanone
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3,3-dimethyl-5-nitro-1H-indol-2-one;ethane
CID 143412729

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-2,2-dimethyl-6-nitro-1,3a-dihydro-[1,3]oxazolo[3,2-a]indole?
The IUPAC name of 4,4-difluoro-2,2-dimethyl-6-nitro-1,3a-dihydro-[1,3]oxazolo[3,2-a]indole (CID 102432657) is 4,4-difluoro-2,2-dimethyl-6-nitro-1,3a-dihydro-[1,3]oxazolo[3,2-a]indole.
What is the SMILES notation for 4,4-difluoro-2,2-dimethyl-6-nitro-1,3a-dihydro-[1,3]oxazolo[3,2-a]indole?
The canonical SMILES for 4,4-difluoro-2,2-dimethyl-6-nitro-1,3a-dihydro-[1,3]oxazolo[3,2-a]indole is CC1(C)CN2c3ccc([N+](=O)[O-])cc3C(F)(F)C2O1.
What is the InChIKey of 4,4-difluoro-2,2-dimethyl-6-nitro-1,3a-dihydro-[1,3]oxazolo[3,2-a]indole?
The InChIKey is KSLSQXMMTWMQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O3/c1-11(2)6-15-9-4-3-7(16(17)18)5-8(9)12(13,14)10(15)19-11/h3-5,10H,6H2,1-2H3.
What are the key properties of 4,4-difluoro-2,2-dimethyl-6-nitro-1,3a-dihydro-[1,3]oxazolo[3,2-a]indole?
4,4-difluoro-2,2-dimethyl-6-nitro-1,3a-dihydro-[1,3]oxazolo[3,2-a]indole has a molecular weight of 270.24 g/mol, XLogP of 2.64, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-2,2-dimethyl-6-nitro-1,3a-dihydro-[1,3]oxazolo[3,2-a]indole is sourced from PubChem (CID 102432657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).