(4-nitrophenyl)methylazanium chloride

C7H9ClN2O2 — CID 29146

IUPAC(4-nitrophenyl)methylazanium chloride
SMILES[Cl-].[NH3+]Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C7H8N2O2.ClH/c8-5-6-1-3-7(4-2-6)9(10)11;/h1-4H,5,8H2;1H
InChIKeySMIXZZMSWYOQPW-UHFFFAOYSA-N
MW188.61 g/mol
LogP-2.66
Rot. Bonds2

About (4-nitrophenyl)methylazanium chloride

(4-nitrophenyl)methylazanium chloride (PubChem CID 29146) has the molecular formula C7H9ClN2O2 and a molecular weight of 188.61 g/mol. Its IUPAC name is (4-nitrophenyl)methylazanium chloride.

Molecular Properties

Compound Name(4-nitrophenyl)methylazanium chloride
PubChem CID29146
Molecular FormulaC7H9ClN2O2
Molecular Weight188.61 g/mol
Exact Mass188.04
IUPAC Name(4-nitrophenyl)methylazanium chloride
SMILES[Cl-].[NH3+]Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C7H8N2O2.ClH/c8-5-6-1-3-7(4-2-6)9(10)11;/h1-4H,5,8H2;1H
InChIKeySMIXZZMSWYOQPW-UHFFFAOYSA-N
XLogP-2.66
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.61
LogP ≤ 5-2.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methylazanium chloride?
The IUPAC name of (4-nitrophenyl)methylazanium chloride (CID 29146) is (4-nitrophenyl)methylazanium chloride.
What is the SMILES notation for (4-nitrophenyl)methylazanium chloride?
The canonical SMILES for (4-nitrophenyl)methylazanium chloride is [Cl-].[NH3+]Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methylazanium chloride?
The InChIKey is SMIXZZMSWYOQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O2.ClH/c8-5-6-1-3-7(4-2-6)9(10)11;/h1-4H,5,8H2;1H.
What are the key properties of (4-nitrophenyl)methylazanium chloride?
(4-nitrophenyl)methylazanium chloride has a molecular weight of 188.61 g/mol, XLogP of -2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methylazanium chloride is sourced from PubChem (CID 29146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).