(4-azido-2-nitrophenyl)methyl-trimethylazanium tetrafluoroborate

C10H14BF4N5O2 — CID 3036675

IUPAC(4-azido-2-nitrophenyl)methyl-trimethylazanium tetrafluoroborate
SMILESC[N+](C)(C)Cc1ccc(N=[N+]=[N-])cc1[N+](=O)[O-].F[B-](F)(F)F
InChIInChI=1S/C10H14N5O2.BF4/c1-15(2,3)7-8-4-5-9(12-13-11)6-10(8)14(16)17;2-1(3,4)5/h4-6H,7H2,1-3H3;/q+1;-1
InChIKeySECQLDRJUUHGEF-UHFFFAOYSA-N
MW323.06 g/mol
LogP4.04
Rot. Bonds4

About (4-azido-2-nitrophenyl)methyl-trimethylazanium tetrafluoroborate

(4-azido-2-nitrophenyl)methyl-trimethylazanium tetrafluoroborate (PubChem CID 3036675) has the molecular formula C10H14BF4N5O2 and a molecular weight of 323.06 g/mol. Its IUPAC name is (4-azido-2-nitrophenyl)methyl-trimethylazanium tetrafluoroborate.

Molecular Properties

Compound Name(4-azido-2-nitrophenyl)methyl-trimethylazanium tetrafluoroborate
PubChem CID3036675
Molecular FormulaC10H14BF4N5O2
Molecular Weight323.06 g/mol
Exact Mass323.12
IUPAC Name(4-azido-2-nitrophenyl)methyl-trimethylazanium tetrafluoroborate
SMILESC[N+](C)(C)Cc1ccc(N=[N+]=[N-])cc1[N+](=O)[O-].F[B-](F)(F)F
InChIInChI=1S/C10H14N5O2.BF4/c1-15(2,3)7-8-4-5-9(12-13-11)6-10(8)14(16)17;2-1(3,4)5/h4-6H,7H2,1-3H3;/q+1;-1
InChIKeySECQLDRJUUHGEF-UHFFFAOYSA-N
XLogP4.04
TPSA91.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.06
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

4-azido-1-butyl-2-nitrobenzene
CID 123790313
4-azido-1-(18F)fluoro-2-nitrobenzene
CID 10607486
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CID 80583441
4-azido-2-fluoro-1-nitrobenzene
CID 15088119
(4-amino-2-nitrophenyl)methyl-trimethylazanium
CID 71396229
4-azido-1-nitro-2-propoxybenzene
CID 80583524
1-(4-azido-2-nitrophenyl)-4-methylpiperidine
CID 169325227
(2,5-dioxopyrrolidin-1-yl) 7-(4-azido-2-nitrophenyl)heptanoate
CID 158500835
5-azido-2-nitrobenzoic acid;pyrrolidine-2,5-dione
CID 175215119
N-[2-(2-aminoethoxy)ethyl]-4-azido-2-nitroaniline
CID 20752290
methyl (2S)-1-(4-azido-2-nitrophenyl)pyrrolidine-2-carboxylate
CID 101187486
N-[2-(2-aminoethylsulfanylsulfonyl)ethyl]-4-azido-2-nitroaniline
CID 118467419

Frequently Asked Questions

What is the IUPAC name of (4-azido-2-nitrophenyl)methyl-trimethylazanium tetrafluoroborate?
The IUPAC name of (4-azido-2-nitrophenyl)methyl-trimethylazanium tetrafluoroborate (CID 3036675) is (4-azido-2-nitrophenyl)methyl-trimethylazanium tetrafluoroborate.
What is the SMILES notation for (4-azido-2-nitrophenyl)methyl-trimethylazanium tetrafluoroborate?
The canonical SMILES for (4-azido-2-nitrophenyl)methyl-trimethylazanium tetrafluoroborate is C[N+](C)(C)Cc1ccc(N=[N+]=[N-])cc1[N+](=O)[O-].F[B-](F)(F)F.
What is the InChIKey of (4-azido-2-nitrophenyl)methyl-trimethylazanium tetrafluoroborate?
The InChIKey is SECQLDRJUUHGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N5O2.BF4/c1-15(2,3)7-8-4-5-9(12-13-11)6-10(8)14(16)17;2-1(3,4)5/h4-6H,7H2,1-3H3;/q+1;-1.
What are the key properties of (4-azido-2-nitrophenyl)methyl-trimethylazanium tetrafluoroborate?
(4-azido-2-nitrophenyl)methyl-trimethylazanium tetrafluoroborate has a molecular weight of 323.06 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-azido-2-nitrophenyl)methyl-trimethylazanium tetrafluoroborate is sourced from PubChem (CID 3036675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).