[(1R)-1-(1,1-difluoro-2-hydroxyethyl)-6-nitro-2,3-dihydroinden-1-yl]cyanamide

C12H11F2N3O3 — CID 86674107

IUPAC[(1R)-1-(1,1-difluoro-2-hydroxyethyl)-6-nitro-2,3-dihydroinden-1-yl]cyanamide
SMILESN#CN[C@]1(C(F)(F)CO)CCc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C12H11F2N3O3/c13-12(14,6-18)11(16-7-15)4-3-8-1-2-9(17(19)20)5-10(8)11/h1-2,5,16,18H,3-4,6H2/t11-/m1/s1
InChIKeyBMFNIABNNFOECN-LLVKDONJSA-N
MW283.23 g/mol
LogP1.43
Rot. Bonds4

About [(1R)-1-(1,1-difluoro-2-hydroxyethyl)-6-nitro-2,3-dihydroinden-1-yl]cyanamide

[(1R)-1-(1,1-difluoro-2-hydroxyethyl)-6-nitro-2,3-dihydroinden-1-yl]cyanamide (PubChem CID 86674107) has the molecular formula C12H11F2N3O3 and a molecular weight of 283.23 g/mol. Its IUPAC name is [(1R)-1-(1,1-difluoro-2-hydroxyethyl)-6-nitro-2,3-dihydroinden-1-yl]cyanamide.

Molecular Properties

Compound Name[(1R)-1-(1,1-difluoro-2-hydroxyethyl)-6-nitro-2,3-dihydroinden-1-yl]cyanamide
PubChem CID86674107
Molecular FormulaC12H11F2N3O3
Molecular Weight283.23 g/mol
Exact Mass283.08
IUPAC Name[(1R)-1-(1,1-difluoro-2-hydroxyethyl)-6-nitro-2,3-dihydroinden-1-yl]cyanamide
SMILESN#CN[C@]1(C(F)(F)CO)CCc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C12H11F2N3O3/c13-12(14,6-18)11(16-7-15)4-3-8-1-2-9(17(19)20)5-10(8)11/h1-2,5,16,18H,3-4,6H2/t11-/m1/s1
InChIKeyBMFNIABNNFOECN-LLVKDONJSA-N
XLogP1.43
TPSA99.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.23
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(1R)-1-(tert-butylsulfinylamino)-6-nitro-2,3-dihydroinden-1-yl]-2,2-difluoroacetate
CID 71059332
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1,1-dimethyl-8-nitro-4,5-dihydro-2H-2-benzazepin-3-one
CID 67264026
ethane;1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 143533155
2-methyl-5-nitro-1,3-dihydroinden-2-ol
CID 58734212
2-fluoro-N-[(1-methylsulfanylcyclopropyl)methyl]-4-nitroaniline
CID 107269091
1-cyano-N-(3-nitrophenyl)cyclopentane-1-carboxamide
CID 55021433
1-nitro-3-(trifluoromethyl)benzene;oxalonitrile
CID 159395487
N-(2,2-difluoropropyl)-2-[2-(hydroxymethyl)-4-nitrophenyl]acetamide
CID 90073874
2-(2-fluorophenyl)sulfanyl-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone
CID 37162610

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(1,1-difluoro-2-hydroxyethyl)-6-nitro-2,3-dihydroinden-1-yl]cyanamide?
The IUPAC name of [(1R)-1-(1,1-difluoro-2-hydroxyethyl)-6-nitro-2,3-dihydroinden-1-yl]cyanamide (CID 86674107) is [(1R)-1-(1,1-difluoro-2-hydroxyethyl)-6-nitro-2,3-dihydroinden-1-yl]cyanamide.
What is the SMILES notation for [(1R)-1-(1,1-difluoro-2-hydroxyethyl)-6-nitro-2,3-dihydroinden-1-yl]cyanamide?
The canonical SMILES for [(1R)-1-(1,1-difluoro-2-hydroxyethyl)-6-nitro-2,3-dihydroinden-1-yl]cyanamide is N#CN[C@]1(C(F)(F)CO)CCc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of [(1R)-1-(1,1-difluoro-2-hydroxyethyl)-6-nitro-2,3-dihydroinden-1-yl]cyanamide?
The InChIKey is BMFNIABNNFOECN-LLVKDONJSA-N. The full InChI is InChI=1S/C12H11F2N3O3/c13-12(14,6-18)11(16-7-15)4-3-8-1-2-9(17(19)20)5-10(8)11/h1-2,5,16,18H,3-4,6H2/t11-/m1/s1.
What are the key properties of [(1R)-1-(1,1-difluoro-2-hydroxyethyl)-6-nitro-2,3-dihydroinden-1-yl]cyanamide?
[(1R)-1-(1,1-difluoro-2-hydroxyethyl)-6-nitro-2,3-dihydroinden-1-yl]cyanamide has a molecular weight of 283.23 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(1,1-difluoro-2-hydroxyethyl)-6-nitro-2,3-dihydroinden-1-yl]cyanamide is sourced from PubChem (CID 86674107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).