methyl (2S)-2-amino-2-(2-chloro-5-nitrophenyl)acetate

C9H9ClN2O4 — CID 171206781

IUPACmethyl (2S)-2-amino-2-(2-chloro-5-nitrophenyl)acetate
SMILESCOC(=O)[C@@H](N)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C9H9ClN2O4/c1-16-9(13)8(11)6-4-5(12(14)15)2-3-7(6)10/h2-4,8H,11H2,1H3/t8-/m0/s1
InChIKeyJONBAUZWKQLHAN-QMMMGPOBSA-N
MW244.63 g/mol
LogP1.42
Rot. Bonds3

About methyl (2S)-2-amino-2-(2-chloro-5-nitrophenyl)acetate

methyl (2S)-2-amino-2-(2-chloro-5-nitrophenyl)acetate (PubChem CID 171206781) has the molecular formula C9H9ClN2O4 and a molecular weight of 244.63 g/mol. Its IUPAC name is methyl (2S)-2-amino-2-(2-chloro-5-nitrophenyl)acetate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-2-(2-chloro-5-nitrophenyl)acetate
PubChem CID171206781
Molecular FormulaC9H9ClN2O4
Molecular Weight244.63 g/mol
Exact Mass244.03
IUPAC Namemethyl (2S)-2-amino-2-(2-chloro-5-nitrophenyl)acetate
SMILESCOC(=O)[C@@H](N)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C9H9ClN2O4/c1-16-9(13)8(11)6-4-5(12(14)15)2-3-7(6)10/h2-4,8H,11H2,1H3/t8-/m0/s1
InChIKeyJONBAUZWKQLHAN-QMMMGPOBSA-N
XLogP1.42
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.63
LogP ≤ 51.42
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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Related Compounds

methyl (2R)-2-amino-2-(2-chloro-5-nitrophenyl)acetate;hydrochloride
CID 171226356
methyl 2-amino-2-(2,5-dichlorophenyl)acetate;hydrochloride
CID 162344729
1-chloro-4-nitro-2-propan-2-ylbenzene
CID 21051004
ethyl (3R)-3-amino-3-(2-chloro-5-nitrophenyl)-2,2-difluoropropanoate
CID 171241884
1-(2-chloro-5-nitrophenyl)-2,2,2-trifluoroethanamine
CID 77128404
methyl (2R)-2-amino-2-(5-chloro-2-nitrophenyl)acetate
CID 171225993
(3R)-3-amino-3-(2-chloro-5-nitrophenyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171248618
(2S)-2-(2-chloro-5-nitrophenyl)-2-hydroxyacetic acid
CID 131292262
(1S)-1-(2-chloro-5-nitrophenyl)-3-fluoropropan-1-amine
CID 171226335
(1S)-1-(2-chloro-5-nitrophenyl)prop-2-en-1-amine
CID 131084690
methyl 2-(2-fluoro-5-nitrophenyl)-2-hydroxyacetate
CID 22590188
methyl (2S)-2-amino-2-(4-fluoro-2-nitrophenyl)acetate
CID 171206095

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-2-(2-chloro-5-nitrophenyl)acetate?
The IUPAC name of methyl (2S)-2-amino-2-(2-chloro-5-nitrophenyl)acetate (CID 171206781) is methyl (2S)-2-amino-2-(2-chloro-5-nitrophenyl)acetate.
What is the SMILES notation for methyl (2S)-2-amino-2-(2-chloro-5-nitrophenyl)acetate?
The canonical SMILES for methyl (2S)-2-amino-2-(2-chloro-5-nitrophenyl)acetate is COC(=O)[C@@H](N)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of methyl (2S)-2-amino-2-(2-chloro-5-nitrophenyl)acetate?
The InChIKey is JONBAUZWKQLHAN-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H9ClN2O4/c1-16-9(13)8(11)6-4-5(12(14)15)2-3-7(6)10/h2-4,8H,11H2,1H3/t8-/m0/s1.
What are the key properties of methyl (2S)-2-amino-2-(2-chloro-5-nitrophenyl)acetate?
methyl (2S)-2-amino-2-(2-chloro-5-nitrophenyl)acetate has a molecular weight of 244.63 g/mol, XLogP of 1.42, 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-chloro-5-nitrophenyl)acetate is sourced from PubChem (CID 171206781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).