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

C10H12Cl2N2O4 — CID 155858941

IUPACmethyl 2-amino-3-(4-chloro-2-nitrophenyl)propanoate;hydrochloride
SMILESCOC(=O)C(N)Cc1ccc(Cl)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C10H11ClN2O4.ClH/c1-17-10(14)8(12)4-6-2-3-7(11)5-9(6)13(15)16;/h2-3,5,8H,4,12H2,1H3;1H
InChIKeyCMULUXGYFFOWLJ-UHFFFAOYSA-N
MW295.12 g/mol
LogP1.71
Rot. Bonds4

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

methyl 2-amino-3-(4-chloro-2-nitrophenyl)propanoate;hydrochloride (PubChem CID 155858941) has the molecular formula C10H12Cl2N2O4 and a molecular weight of 295.12 g/mol. Its IUPAC name is methyl 2-amino-3-(4-chloro-2-nitrophenyl)propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-amino-3-(4-chloro-2-nitrophenyl)propanoate;hydrochloride
PubChem CID155858941
Molecular FormulaC10H12Cl2N2O4
Molecular Weight295.12 g/mol
Exact Mass294.02
IUPAC Namemethyl 2-amino-3-(4-chloro-2-nitrophenyl)propanoate;hydrochloride
SMILESCOC(=O)C(N)Cc1ccc(Cl)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C10H11ClN2O4.ClH/c1-17-10(14)8(12)4-6-2-3-7(11)5-9(6)13(15)16;/h2-3,5,8H,4,12H2,1H3;1H
InChIKeyCMULUXGYFFOWLJ-UHFFFAOYSA-N
XLogP1.71
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.12
LogP ≤ 51.71
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

2-[(4-chloro-2-nitrophenyl)methyl]-3-methoxy-3-oxopropanoic acid
CID 113360324
methyl 2-amino-3-(2,4-dinitrophenyl)propanoate
CID 66222638
methyl (2S)-2-amino-3-(4-fluoro-2-nitrophenyl)propanoate
CID 171238467
methyl (2S)-2-amino-3-(2-nitrophenyl)propanoate;hydrochloride
CID 67675952
4-(4-chloro-2-nitrophenyl)-3-methylbutan-2-amine
CID 62101611
1-(4-chloro-2-nitrophenyl)-3-methoxy-N-methylpropan-2-amine
CID 55161803
methyl (2S)-2-amino-3-(5-chloro-2-cyanophenyl)propanoate
CID 171238457
methyl (2R)-2-amino-2-(5-chloro-2-nitrophenyl)acetate
CID 171225993
methyl (2R)-2-amino-3-(2-methoxy-4-nitrophenyl)propanoate
CID 171238011
methyl (2R)-2-amino-3-[2-nitro-5-(trifluoromethyl)phenyl]propanoate
CID 171238261
1-(2-bromo-2-chloroethyl)-4-chloro-2-nitrobenzene
CID 12958684
methyl (2R)-2-amino-3-(2-cyano-4-nitrophenyl)propanoate
CID 171238149

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(4-chloro-2-nitrophenyl)propanoate;hydrochloride?
The IUPAC name of methyl 2-amino-3-(4-chloro-2-nitrophenyl)propanoate;hydrochloride (CID 155858941) is methyl 2-amino-3-(4-chloro-2-nitrophenyl)propanoate;hydrochloride.
What is the SMILES notation for methyl 2-amino-3-(4-chloro-2-nitrophenyl)propanoate;hydrochloride?
The canonical SMILES for methyl 2-amino-3-(4-chloro-2-nitrophenyl)propanoate;hydrochloride is COC(=O)C(N)Cc1ccc(Cl)cc1[N+](=O)[O-].Cl.
What is the InChIKey of methyl 2-amino-3-(4-chloro-2-nitrophenyl)propanoate;hydrochloride?
The InChIKey is CMULUXGYFFOWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O4.ClH/c1-17-10(14)8(12)4-6-2-3-7(11)5-9(6)13(15)16;/h2-3,5,8H,4,12H2,1H3;1H.
What are the key properties of methyl 2-amino-3-(4-chloro-2-nitrophenyl)propanoate;hydrochloride?
methyl 2-amino-3-(4-chloro-2-nitrophenyl)propanoate;hydrochloride has a molecular weight of 295.12 g/mol, XLogP of 1.71, 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-chloro-2-nitrophenyl)propanoate;hydrochloride is sourced from PubChem (CID 155858941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).