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

C10H13ClN2O4 — CID 126797070

IUPACmethyl 2-amino-2-(3-nitrophenyl)propanoate;hydrochloride
SMILESCOC(=O)C(C)(N)c1cccc([N+](=O)[O-])c1.Cl
InChIInChI=1S/C10H12N2O4.ClH/c1-10(11,9(13)16-2)7-4-3-5-8(6-7)12(14)15;/h3-6H,11H2,1-2H3;1H
InChIKeyUEXVQWKZKGKZFH-UHFFFAOYSA-N
MW260.68 g/mol
LogP1.36
Rot. Bonds3

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

methyl 2-amino-2-(3-nitrophenyl)propanoate;hydrochloride (PubChem CID 126797070) has the molecular formula C10H13ClN2O4 and a molecular weight of 260.68 g/mol. Its IUPAC name is methyl 2-amino-2-(3-nitrophenyl)propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-amino-2-(3-nitrophenyl)propanoate;hydrochloride
PubChem CID126797070
Molecular FormulaC10H13ClN2O4
Molecular Weight260.68 g/mol
Exact Mass260.06
IUPAC Namemethyl 2-amino-2-(3-nitrophenyl)propanoate;hydrochloride
SMILESCOC(=O)C(C)(N)c1cccc([N+](=O)[O-])c1.Cl
InChIInChI=1S/C10H12N2O4.ClH/c1-10(11,9(13)16-2)7-4-3-5-8(6-7)12(14)15;/h3-6H,11H2,1-2H3;1H
InChIKeyUEXVQWKZKGKZFH-UHFFFAOYSA-N
XLogP1.36
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.68
LogP ≤ 51.36
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)propanoate;hydrochloride?
The IUPAC name of methyl 2-amino-2-(3-nitrophenyl)propanoate;hydrochloride (CID 126797070) is methyl 2-amino-2-(3-nitrophenyl)propanoate;hydrochloride.
What is the SMILES notation for methyl 2-amino-2-(3-nitrophenyl)propanoate;hydrochloride?
The canonical SMILES for methyl 2-amino-2-(3-nitrophenyl)propanoate;hydrochloride is COC(=O)C(C)(N)c1cccc([N+](=O)[O-])c1.Cl.
What is the InChIKey of methyl 2-amino-2-(3-nitrophenyl)propanoate;hydrochloride?
The InChIKey is UEXVQWKZKGKZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O4.ClH/c1-10(11,9(13)16-2)7-4-3-5-8(6-7)12(14)15;/h3-6H,11H2,1-2H3;1H.
What are the key properties of methyl 2-amino-2-(3-nitrophenyl)propanoate;hydrochloride?
methyl 2-amino-2-(3-nitrophenyl)propanoate;hydrochloride has a molecular weight of 260.68 g/mol, XLogP of 1.36, 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)propanoate;hydrochloride is sourced from PubChem (CID 126797070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).