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

C9H11ClN2O4 — CID 171198321

IUPACmethyl (2S)-2-amino-2-(2-nitrophenyl)acetate;hydrochloride
SMILESCOC(=O)[C@@H](N)c1ccccc1[N+](=O)[O-].Cl
InChIInChI=1S/C9H10N2O4.ClH/c1-15-9(12)8(10)6-4-2-3-5-7(6)11(13)14;/h2-5,8H,10H2,1H3;1H/t8-;/m0./s1
InChIKeyAGMKICTYVDHOHP-QRPNPIFTSA-N
MW246.65 g/mol
LogP1.19
Rot. Bonds3

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

methyl (2S)-2-amino-2-(2-nitrophenyl)acetate;hydrochloride (PubChem CID 171198321) has the molecular formula C9H11ClN2O4 and a molecular weight of 246.65 g/mol. Its IUPAC name is methyl (2S)-2-amino-2-(2-nitrophenyl)acetate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S)-2-amino-2-(2-nitrophenyl)acetate;hydrochloride
PubChem CID171198321
Molecular FormulaC9H11ClN2O4
Molecular Weight246.65 g/mol
Exact Mass246.04
IUPAC Namemethyl (2S)-2-amino-2-(2-nitrophenyl)acetate;hydrochloride
SMILESCOC(=O)[C@@H](N)c1ccccc1[N+](=O)[O-].Cl
InChIInChI=1S/C9H10N2O4.ClH/c1-15-9(12)8(10)6-4-2-3-5-7(6)11(13)14;/h2-5,8H,10H2,1H3;1H/t8-;/m0./s1
InChIKeyAGMKICTYVDHOHP-QRPNPIFTSA-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'}

Analyze methyl (2S)-2-amino-2-(2-nitrophenyl)acetate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-amino-2-(2-nitrophenyl)acetate;hydrochloride
CID 86767617
methyl (2S)-2-hydroxy-2-(2-nitrophenyl)acetate
CID 7054379
methyl (2S)-2-(2-nitrophenyl)propanoate
CID 129390195
methyl (3S)-3-amino-2,2-dimethyl-3-(2-nitrophenyl)propanoate;hydrochloride
CID 171245626
methyl (2S,3R)-2,3-dihydroxy-3-(2-nitrophenyl)propanoate
CID 90019008
methyl (2R)-2-amino-2-(5-chloro-2-nitrophenyl)acetate
CID 171225993
methyl (2S)-2-amino-2-(4-fluoro-2-nitrophenyl)acetate
CID 171206095
methyl (2S)-2-amino-3-(2-nitrophenyl)propanoate;hydrochloride
CID 67675952
(1R)-2,2-dimethyl-1-(2-nitrophenyl)propan-1-amine
CID 131529509
methyl (2R)-2-amino-2-(2-iodophenyl)acetate;hydrochloride
CID 171230140
ethyl (3S)-3-amino-3-(2-nitrophenyl)propanoate
CID 171217838
(1S,2S)-1-amino-1-(2-nitrophenyl)propan-2-ol
CID 55270082

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-2-(2-nitrophenyl)acetate;hydrochloride?
The IUPAC name of methyl (2S)-2-amino-2-(2-nitrophenyl)acetate;hydrochloride (CID 171198321) is methyl (2S)-2-amino-2-(2-nitrophenyl)acetate;hydrochloride.
What is the SMILES notation for methyl (2S)-2-amino-2-(2-nitrophenyl)acetate;hydrochloride?
The canonical SMILES for methyl (2S)-2-amino-2-(2-nitrophenyl)acetate;hydrochloride is COC(=O)[C@@H](N)c1ccccc1[N+](=O)[O-].Cl.
What is the InChIKey of methyl (2S)-2-amino-2-(2-nitrophenyl)acetate;hydrochloride?
The InChIKey is AGMKICTYVDHOHP-QRPNPIFTSA-N. The full InChI is InChI=1S/C9H10N2O4.ClH/c1-15-9(12)8(10)6-4-2-3-5-7(6)11(13)14;/h2-5,8H,10H2,1H3;1H/t8-;/m0./s1.
What are the key properties of methyl (2S)-2-amino-2-(2-nitrophenyl)acetate;hydrochloride?
methyl (2S)-2-amino-2-(2-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 (2S)-2-amino-2-(2-nitrophenyl)acetate;hydrochloride is sourced from PubChem (CID 171198321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).