(4-amino-2-nitrophenyl)methyl-trimethylazanium

C10H16N3O2+ — CID 71396229

IUPAC(4-amino-2-nitrophenyl)methyl-trimethylazanium
SMILESC[N+](C)(C)Cc1ccc(N)cc1[N+](=O)[O-]
InChIInChI=1S/C10H16N3O2/c1-13(2,3)7-8-4-5-9(11)6-10(8)12(14)15/h4-6H,7,11H2,1-3H3/q+1
InChIKeyNMFWXBCYSFZXKQ-UHFFFAOYSA-N
MW210.26 g/mol
LogP1.38
Rot. Bonds3

About (4-amino-2-nitrophenyl)methyl-trimethylazanium

(4-amino-2-nitrophenyl)methyl-trimethylazanium (PubChem CID 71396229) has the molecular formula C10H16N3O2+ and a molecular weight of 210.26 g/mol. Its IUPAC name is (4-amino-2-nitrophenyl)methyl-trimethylazanium.

Molecular Properties

Compound Name(4-amino-2-nitrophenyl)methyl-trimethylazanium
PubChem CID71396229
Molecular FormulaC10H16N3O2+
Molecular Weight210.26 g/mol
Exact Mass210.12
IUPAC Name(4-amino-2-nitrophenyl)methyl-trimethylazanium
SMILESC[N+](C)(C)Cc1ccc(N)cc1[N+](=O)[O-]
InChIInChI=1S/C10H16N3O2/c1-13(2,3)7-8-4-5-9(11)6-10(8)12(14)15/h4-6H,7,11H2,1-3H3/q+1
InChIKeyNMFWXBCYSFZXKQ-UHFFFAOYSA-N
XLogP1.38
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.26
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-amino-2-nitrophenyl)methyl-trimethylazanium?
The IUPAC name of (4-amino-2-nitrophenyl)methyl-trimethylazanium (CID 71396229) is (4-amino-2-nitrophenyl)methyl-trimethylazanium.
What is the SMILES notation for (4-amino-2-nitrophenyl)methyl-trimethylazanium?
The canonical SMILES for (4-amino-2-nitrophenyl)methyl-trimethylazanium is C[N+](C)(C)Cc1ccc(N)cc1[N+](=O)[O-].
What is the InChIKey of (4-amino-2-nitrophenyl)methyl-trimethylazanium?
The InChIKey is NMFWXBCYSFZXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N3O2/c1-13(2,3)7-8-4-5-9(11)6-10(8)12(14)15/h4-6H,7,11H2,1-3H3/q+1.
What are the key properties of (4-amino-2-nitrophenyl)methyl-trimethylazanium?
(4-amino-2-nitrophenyl)methyl-trimethylazanium has a molecular weight of 210.26 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-2-nitrophenyl)methyl-trimethylazanium is sourced from PubChem (CID 71396229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).