(4-bromo-3-nitrophenyl)-trimethylarsanium;nitric acid

C9H13AsBrN2O5+ — CID 54605361

IUPAC(4-bromo-3-nitrophenyl)-trimethylarsanium;nitric acid
SMILESC[As+](C)(C)c1ccc(Br)c([N+](=O)[O-])c1.O=[N+]([O-])O
InChIInChI=1S/C9H12AsBrNO2.HNO3/c1-10(2,3)7-4-5-8(11)9(6-7)12(13)14;2-1(3)4/h4-6H,1-3H3;(H,2,3,4)/q+1;
InChIKeyHWISBYAVYIYVCS-UHFFFAOYSA-N
MW384.04 g/mol
LogP2.55
Rot. Bonds2

About (4-bromo-3-nitrophenyl)-trimethylarsanium;nitric acid

(4-bromo-3-nitrophenyl)-trimethylarsanium;nitric acid (PubChem CID 54605361) has the molecular formula C9H13AsBrN2O5+ and a molecular weight of 384.04 g/mol. Its IUPAC name is (4-bromo-3-nitrophenyl)-trimethylarsanium;nitric acid.

Molecular Properties

Compound Name(4-bromo-3-nitrophenyl)-trimethylarsanium;nitric acid
PubChem CID54605361
Molecular FormulaC9H13AsBrN2O5+
Molecular Weight384.04 g/mol
Exact Mass382.92
IUPAC Name(4-bromo-3-nitrophenyl)-trimethylarsanium;nitric acid
SMILESC[As+](C)(C)c1ccc(Br)c([N+](=O)[O-])c1.O=[N+]([O-])O
InChIInChI=1S/C9H12AsBrNO2.HNO3/c1-10(2,3)7-4-5-8(11)9(6-7)12(13)14;2-1(3)4/h4-6H,1-3H3;(H,2,3,4)/q+1;
InChIKeyHWISBYAVYIYVCS-UHFFFAOYSA-N
XLogP2.55
TPSA106.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.04
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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

1-(4-bromo-3-nitrophenyl)ethanol
CID 25170823
1-bromo-4-chloro-2-nitrobenzene
CID 2794904
CID 6334188
CID 6334188
1-bromo-2-nitrobenzene;ethane
CID 91072043
1-bromo-2-nitrobenzene;propan-2-one
CID 46911798
1-(4-bromo-3-nitrophenyl)propan-1-one
CID 3362692
1-bromo-2-nitrobenzene
CID 158366116
4-bromo-3-nitrobenzaldehyde
CID 808792
1-bromo-4-(4-bromophenyl)-2-nitrobenzene
CID 58316117
6-bromo-2-methyl-3-nitrophenol
CID 130927076
2-bromo-4,6-dinitrobenzene-1,3-diol
CID 18958398
methyl N-(4-bromo-3-nitrophenyl)carbamate
CID 116656693

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3-nitrophenyl)-trimethylarsanium;nitric acid?
The IUPAC name of (4-bromo-3-nitrophenyl)-trimethylarsanium;nitric acid (CID 54605361) is (4-bromo-3-nitrophenyl)-trimethylarsanium;nitric acid.
What is the SMILES notation for (4-bromo-3-nitrophenyl)-trimethylarsanium;nitric acid?
The canonical SMILES for (4-bromo-3-nitrophenyl)-trimethylarsanium;nitric acid is C[As+](C)(C)c1ccc(Br)c([N+](=O)[O-])c1.O=[N+]([O-])O.
What is the InChIKey of (4-bromo-3-nitrophenyl)-trimethylarsanium;nitric acid?
The InChIKey is HWISBYAVYIYVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12AsBrNO2.HNO3/c1-10(2,3)7-4-5-8(11)9(6-7)12(13)14;2-1(3)4/h4-6H,1-3H3;(H,2,3,4)/q+1;.
What are the key properties of (4-bromo-3-nitrophenyl)-trimethylarsanium;nitric acid?
(4-bromo-3-nitrophenyl)-trimethylarsanium;nitric acid has a molecular weight of 384.04 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3-nitrophenyl)-trimethylarsanium;nitric acid is sourced from PubChem (CID 54605361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).