5,6-difluoro-2,4-dinitro-3-(nitromethyl)-1H-indole

C9H4F2N4O6 — CID 23354169

IUPAC5,6-difluoro-2,4-dinitro-3-(nitromethyl)-1H-indole
SMILESO=[N+]([O-])Cc1c([N+](=O)[O-])[nH]c2cc(F)c(F)c([N+](=O)[O-])c12
InChIInChI=1S/C9H4F2N4O6/c10-4-1-5-6(8(7(4)11)14(18)19)3(2-13(16)17)9(12-5)15(20)21/h1,12H,2H2
InChIKeyUUFVXFQUHDCPSJ-UHFFFAOYSA-N
MW302.15 g/mol
LogP2.04
Rot. Bonds4

About 5,6-difluoro-2,4-dinitro-3-(nitromethyl)-1H-indole

5,6-difluoro-2,4-dinitro-3-(nitromethyl)-1H-indole (PubChem CID 23354169) has the molecular formula C9H4F2N4O6 and a molecular weight of 302.15 g/mol. Its IUPAC name is 5,6-difluoro-2,4-dinitro-3-(nitromethyl)-1H-indole.

Molecular Properties

Compound Name5,6-difluoro-2,4-dinitro-3-(nitromethyl)-1H-indole
PubChem CID23354169
Molecular FormulaC9H4F2N4O6
Molecular Weight302.15 g/mol
Exact Mass302.01
IUPAC Name5,6-difluoro-2,4-dinitro-3-(nitromethyl)-1H-indole
SMILESO=[N+]([O-])Cc1c([N+](=O)[O-])[nH]c2cc(F)c(F)c([N+](=O)[O-])c12
InChIInChI=1S/C9H4F2N4O6/c10-4-1-5-6(8(7(4)11)14(18)19)3(2-13(16)17)9(12-5)15(20)21/h1,12H,2H2
InChIKeyUUFVXFQUHDCPSJ-UHFFFAOYSA-N
XLogP2.04
TPSA145.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.15
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-(4,6-difluoro-2-nitro-1H-indol-3-yl)acetic acid
CID 23354429
1-chloro-2,3,4-trifluoro-5-nitro-6-(nitromethyl)benzene
CID 23622463
1,2,4,5-tetrafluoro-3,6-bis(nitromethyl)benzene
CID 18920667
1,2,4-trifluoro-5-methyl-3-nitrobenzene
CID 23616418
5,6-dibromo-2,4-dinitro-1H-indol-3-ol
CID 23354069
1,3-difluoro-5-iodo-2,4-dinitrobenzene
CID 87535078
6-fluoro-5,7-dinitro-1,4-dihydroquinoxaline-2,3-dione
CID 21189952
7-fluoro-6-methoxy-5-nitro-1,4-dihydroquinoxaline-2,3-dione
CID 10682422
4-ethyl-5-fluoro-3-nitro-1H-pyridin-2-one
CID 154282508
(2,3-difluoro-5-nitrophenyl)phosphane
CID 142842521
2,4-dichloro-1,5-difluoro-3-nitrobenzene
CID 10911296
2,4-dibromo-1,5-difluoro-3-nitrobenzene
CID 56973647

Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-2,4-dinitro-3-(nitromethyl)-1H-indole?
The IUPAC name of 5,6-difluoro-2,4-dinitro-3-(nitromethyl)-1H-indole (CID 23354169) is 5,6-difluoro-2,4-dinitro-3-(nitromethyl)-1H-indole.
What is the SMILES notation for 5,6-difluoro-2,4-dinitro-3-(nitromethyl)-1H-indole?
The canonical SMILES for 5,6-difluoro-2,4-dinitro-3-(nitromethyl)-1H-indole is O=[N+]([O-])Cc1c([N+](=O)[O-])[nH]c2cc(F)c(F)c([N+](=O)[O-])c12.
What is the InChIKey of 5,6-difluoro-2,4-dinitro-3-(nitromethyl)-1H-indole?
The InChIKey is UUFVXFQUHDCPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F2N4O6/c10-4-1-5-6(8(7(4)11)14(18)19)3(2-13(16)17)9(12-5)15(20)21/h1,12H,2H2.
What are the key properties of 5,6-difluoro-2,4-dinitro-3-(nitromethyl)-1H-indole?
5,6-difluoro-2,4-dinitro-3-(nitromethyl)-1H-indole has a molecular weight of 302.15 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluoro-2,4-dinitro-3-(nitromethyl)-1H-indole is sourced from PubChem (CID 23354169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).