methyl 2-amino-3-(4-nitrophenyl)propanoate;hydrochloride

C10H13ClN2O4 — CID 53395976

IUPACmethyl 2-amino-3-(4-nitrophenyl)propanoate;hydrochloride
SMILESCOC(=O)C(N)Cc1ccc([N+](=O)[O-])cc1.Cl
InChIInChI=1S/C10H12N2O4.ClH/c1-16-10(13)9(11)6-7-2-4-8(5-3-7)12(14)15;/h2-5,9H,6,11H2,1H3;1H
InChIKeyBTHMRXRBXYHLRA-UHFFFAOYSA-N
MW260.68 g/mol
LogP1.06
Rot. Bonds4

About methyl 2-amino-3-(4-nitrophenyl)propanoate;hydrochloride

methyl 2-amino-3-(4-nitrophenyl)propanoate;hydrochloride (PubChem CID 53395976) has the molecular formula C10H13ClN2O4 and a molecular weight of 260.68 g/mol. Its IUPAC name is methyl 2-amino-3-(4-nitrophenyl)propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-amino-3-(4-nitrophenyl)propanoate;hydrochloride
PubChem CID53395976
Molecular FormulaC10H13ClN2O4
Molecular Weight260.68 g/mol
Exact Mass260.06
IUPAC Namemethyl 2-amino-3-(4-nitrophenyl)propanoate;hydrochloride
SMILESCOC(=O)C(N)Cc1ccc([N+](=O)[O-])cc1.Cl
InChIInChI=1S/C10H12N2O4.ClH/c1-16-10(13)9(11)6-7-2-4-8(5-3-7)12(14)15;/h2-5,9H,6,11H2,1H3;1H
InChIKeyBTHMRXRBXYHLRA-UHFFFAOYSA-N
XLogP1.06
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.68
LogP ≤ 51.06
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-3-(4-nitrophenyl)propanoate;hydrochloride?
The IUPAC name of methyl 2-amino-3-(4-nitrophenyl)propanoate;hydrochloride (CID 53395976) is methyl 2-amino-3-(4-nitrophenyl)propanoate;hydrochloride.
What is the SMILES notation for methyl 2-amino-3-(4-nitrophenyl)propanoate;hydrochloride?
The canonical SMILES for methyl 2-amino-3-(4-nitrophenyl)propanoate;hydrochloride is COC(=O)C(N)Cc1ccc([N+](=O)[O-])cc1.Cl.
What is the InChIKey of methyl 2-amino-3-(4-nitrophenyl)propanoate;hydrochloride?
The InChIKey is BTHMRXRBXYHLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O4.ClH/c1-16-10(13)9(11)6-7-2-4-8(5-3-7)12(14)15;/h2-5,9H,6,11H2,1H3;1H.
What are the key properties of methyl 2-amino-3-(4-nitrophenyl)propanoate;hydrochloride?
methyl 2-amino-3-(4-nitrophenyl)propanoate;hydrochloride has a molecular weight of 260.68 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(4-nitrophenyl)propanoate;hydrochloride is sourced from PubChem (CID 53395976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).