methyl 2-amino-2-(3-nitrophenyl)acetate;hydrochloride

C9H11ClN2O4 — CID 53399240

IUPACmethyl 2-amino-2-(3-nitrophenyl)acetate;hydrochloride
SMILESCOC(=O)C(N)c1cccc([N+](=O)[O-])c1.Cl
InChIInChI=1S/C9H10N2O4.ClH/c1-15-9(12)8(10)6-3-2-4-7(5-6)11(13)14;/h2-5,8H,10H2,1H3;1H
InChIKeyIVAIWWDGATYXNS-UHFFFAOYSA-N
MW246.65 g/mol
LogP1.19
Rot. Bonds3

About methyl 2-amino-2-(3-nitrophenyl)acetate;hydrochloride

methyl 2-amino-2-(3-nitrophenyl)acetate;hydrochloride (PubChem CID 53399240) has the molecular formula C9H11ClN2O4 and a molecular weight of 246.65 g/mol. Its IUPAC name is methyl 2-amino-2-(3-nitrophenyl)acetate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-amino-2-(3-nitrophenyl)acetate;hydrochloride
PubChem CID53399240
Molecular FormulaC9H11ClN2O4
Molecular Weight246.65 g/mol
Exact Mass246.04
IUPAC Namemethyl 2-amino-2-(3-nitrophenyl)acetate;hydrochloride
SMILESCOC(=O)C(N)c1cccc([N+](=O)[O-])c1.Cl
InChIInChI=1S/C9H10N2O4.ClH/c1-15-9(12)8(10)6-3-2-4-7(5-6)11(13)14;/h2-5,8H,10H2,1H3;1H
InChIKeyIVAIWWDGATYXNS-UHFFFAOYSA-N
XLogP1.19
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.65
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 methyl 2-amino-2-(3-nitrophenyl)acetate;hydrochloride?
The IUPAC name of methyl 2-amino-2-(3-nitrophenyl)acetate;hydrochloride (CID 53399240) is methyl 2-amino-2-(3-nitrophenyl)acetate;hydrochloride.
What is the SMILES notation for methyl 2-amino-2-(3-nitrophenyl)acetate;hydrochloride?
The canonical SMILES for methyl 2-amino-2-(3-nitrophenyl)acetate;hydrochloride is COC(=O)C(N)c1cccc([N+](=O)[O-])c1.Cl.
What is the InChIKey of methyl 2-amino-2-(3-nitrophenyl)acetate;hydrochloride?
The InChIKey is IVAIWWDGATYXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O4.ClH/c1-15-9(12)8(10)6-3-2-4-7(5-6)11(13)14;/h2-5,8H,10H2,1H3;1H.
What are the key properties of methyl 2-amino-2-(3-nitrophenyl)acetate;hydrochloride?
methyl 2-amino-2-(3-nitrophenyl)acetate;hydrochloride has a molecular weight of 246.65 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-2-(3-nitrophenyl)acetate;hydrochloride is sourced from PubChem (CID 53399240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).