1-(7-bromo-5-nitro-1H-indol-3-yl)-2,2,2-trifluoroethanone

C10H4BrF3N2O3 — CID 137376105

IUPAC1-(7-bromo-5-nitro-1H-indol-3-yl)-2,2,2-trifluoroethanone
SMILESO=C(c1c[nH]c2c(Br)cc([N+](=O)[O-])cc12)C(F)(F)F
InChIInChI=1S/C10H4BrF3N2O3/c11-7-2-4(16(18)19)1-5-6(3-15-8(5)7)9(17)10(12,13)14/h1-3,15H
InChIKeyDUTUDQMYDGWVDJ-UHFFFAOYSA-N
MW337.05 g/mol
LogP3.58
Rot. Bonds2

About 1-(7-bromo-5-nitro-1H-indol-3-yl)-2,2,2-trifluoroethanone

1-(7-bromo-5-nitro-1H-indol-3-yl)-2,2,2-trifluoroethanone (PubChem CID 137376105) has the molecular formula C10H4BrF3N2O3 and a molecular weight of 337.05 g/mol. Its IUPAC name is 1-(7-bromo-5-nitro-1H-indol-3-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(7-bromo-5-nitro-1H-indol-3-yl)-2,2,2-trifluoroethanone
PubChem CID137376105
Molecular FormulaC10H4BrF3N2O3
Molecular Weight337.05 g/mol
Exact Mass335.94
IUPAC Name1-(7-bromo-5-nitro-1H-indol-3-yl)-2,2,2-trifluoroethanone
SMILESO=C(c1c[nH]c2c(Br)cc([N+](=O)[O-])cc12)C(F)(F)F
InChIInChI=1S/C10H4BrF3N2O3/c11-7-2-4(16(18)19)1-5-6(3-15-8(5)7)9(17)10(12,13)14/h1-3,15H
InChIKeyDUTUDQMYDGWVDJ-UHFFFAOYSA-N
XLogP3.58
TPSA76.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.05
LogP ≤ 53.58
H-Bond Donors ≤ 51
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'}

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Related Compounds

8-bromo-6-nitro-4-oxo-1H-quinoline-3-carboxylic acid
CID 4019070
1-(2,3-dichloro-5-nitrophenyl)-2,2,2-trifluoroethanone
CID 167314003
2,2-dimethyl-1-(5-nitro-1H-indol-3-yl)propan-1-one
CID 43340493
2-bromo-4-nitro-6-(trifluoromethoxy)phenol
CID 99770302
ethane;3-(2,2,2-trifluoroacetyl)-1,6-dihydropyrrolo[2,3-c]pyridin-7-one
CID 143689602
2,2-dimethyl-1-(5-nitro-1H-indol-3-yl)butan-1-one
CID 62679540
2-bromo-4-nitro-N-(2,2,2-trifluoroethyl)benzamide
CID 155490129
2,2,2-trifluoro-1-(1-methyl-6-nitroindol-3-yl)ethanone
CID 59335033
5-(2,6-dibromo-4-nitrophenoxy)-1H-pyridin-2-one
CID 164850593
1-bromo-2-[[2-bromo-4-nitro-6-(trifluoromethyl)phenyl]methylsulfanylmethyl]-5-nitro-3-(trifluoromethyl)benzene
CID 167438260
1-bromo-3-iodo-5-nitro-2-(trifluoromethyl)benzene
CID 171033573
1-bromo-2-methyl-5-nitro-3-(trifluoromethyl)benzene
CID 58563490

Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-5-nitro-1H-indol-3-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(7-bromo-5-nitro-1H-indol-3-yl)-2,2,2-trifluoroethanone (CID 137376105) is 1-(7-bromo-5-nitro-1H-indol-3-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(7-bromo-5-nitro-1H-indol-3-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(7-bromo-5-nitro-1H-indol-3-yl)-2,2,2-trifluoroethanone is O=C(c1c[nH]c2c(Br)cc([N+](=O)[O-])cc12)C(F)(F)F.
What is the InChIKey of 1-(7-bromo-5-nitro-1H-indol-3-yl)-2,2,2-trifluoroethanone?
The InChIKey is DUTUDQMYDGWVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4BrF3N2O3/c11-7-2-4(16(18)19)1-5-6(3-15-8(5)7)9(17)10(12,13)14/h1-3,15H.
What are the key properties of 1-(7-bromo-5-nitro-1H-indol-3-yl)-2,2,2-trifluoroethanone?
1-(7-bromo-5-nitro-1H-indol-3-yl)-2,2,2-trifluoroethanone has a molecular weight of 337.05 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-5-nitro-1H-indol-3-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 137376105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).