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

C11H15ClN2O5 — CID 16682373

IUPACmethyl 2-amino-3-(4-methoxy-3-nitrophenyl)propanoate;hydrochloride
SMILESCOC(=O)C(N)Cc1ccc(OC)c([N+](=O)[O-])c1.Cl
InChIInChI=1S/C11H14N2O5.ClH/c1-17-10-4-3-7(6-9(10)13(15)16)5-8(12)11(14)18-2;/h3-4,6,8H,5,12H2,1-2H3;1H
InChIKeyKVMSNPSZTBSCRE-UHFFFAOYSA-N
MW290.70 g/mol
LogP1.07
Rot. Bonds5

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

methyl 2-amino-3-(4-methoxy-3-nitrophenyl)propanoate;hydrochloride (PubChem CID 16682373) has the molecular formula C11H15ClN2O5 and a molecular weight of 290.70 g/mol. Its IUPAC name is methyl 2-amino-3-(4-methoxy-3-nitrophenyl)propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-amino-3-(4-methoxy-3-nitrophenyl)propanoate;hydrochloride
PubChem CID16682373
Molecular FormulaC11H15ClN2O5
Molecular Weight290.70 g/mol
Exact Mass290.07
IUPAC Namemethyl 2-amino-3-(4-methoxy-3-nitrophenyl)propanoate;hydrochloride
SMILESCOC(=O)C(N)Cc1ccc(OC)c([N+](=O)[O-])c1.Cl
InChIInChI=1S/C11H14N2O5.ClH/c1-17-10-4-3-7(6-9(10)13(15)16)5-8(12)11(14)18-2;/h3-4,6,8H,5,12H2,1-2H3;1H
InChIKeyKVMSNPSZTBSCRE-UHFFFAOYSA-N
XLogP1.07
TPSA104.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.70
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methoxy-3-nitrophenyl)propanoate;hydrochloride?
The IUPAC name of methyl 2-amino-3-(4-methoxy-3-nitrophenyl)propanoate;hydrochloride (CID 16682373) is methyl 2-amino-3-(4-methoxy-3-nitrophenyl)propanoate;hydrochloride.
What is the SMILES notation for methyl 2-amino-3-(4-methoxy-3-nitrophenyl)propanoate;hydrochloride?
The canonical SMILES for methyl 2-amino-3-(4-methoxy-3-nitrophenyl)propanoate;hydrochloride is COC(=O)C(N)Cc1ccc(OC)c([N+](=O)[O-])c1.Cl.
What is the InChIKey of methyl 2-amino-3-(4-methoxy-3-nitrophenyl)propanoate;hydrochloride?
The InChIKey is KVMSNPSZTBSCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O5.ClH/c1-17-10-4-3-7(6-9(10)13(15)16)5-8(12)11(14)18-2;/h3-4,6,8H,5,12H2,1-2H3;1H.
What are the key properties of methyl 2-amino-3-(4-methoxy-3-nitrophenyl)propanoate;hydrochloride?
methyl 2-amino-3-(4-methoxy-3-nitrophenyl)propanoate;hydrochloride has a molecular weight of 290.70 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(4-methoxy-3-nitrophenyl)propanoate;hydrochloride is sourced from PubChem (CID 16682373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).