methyl 4-(2,6-dichloro-4-nitrophenoxy)-2-(methylamino)butanoate

C12H14Cl2N2O5 — CID 63035666

IUPACmethyl 4-(2,6-dichloro-4-nitrophenoxy)-2-(methylamino)butanoate
SMILESCNC(CCOc1c(Cl)cc([N+](=O)[O-])cc1Cl)C(=O)OC
InChIInChI=1S/C12H14Cl2N2O5/c1-15-10(12(17)20-2)3-4-21-11-8(13)5-7(16(18)19)6-9(11)14/h5-6,10,15H,3-4H2,1-2H3
InChIKeyBUJQROMZQARXIO-UHFFFAOYSA-N
MW337.16 g/mol
LogP2.43
Rot. Bonds7

About methyl 4-(2,6-dichloro-4-nitrophenoxy)-2-(methylamino)butanoate

methyl 4-(2,6-dichloro-4-nitrophenoxy)-2-(methylamino)butanoate (PubChem CID 63035666) has the molecular formula C12H14Cl2N2O5 and a molecular weight of 337.16 g/mol. Its IUPAC name is methyl 4-(2,6-dichloro-4-nitrophenoxy)-2-(methylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-(2,6-dichloro-4-nitrophenoxy)-2-(methylamino)butanoate
PubChem CID63035666
Molecular FormulaC12H14Cl2N2O5
Molecular Weight337.16 g/mol
Exact Mass336.03
IUPAC Namemethyl 4-(2,6-dichloro-4-nitrophenoxy)-2-(methylamino)butanoate
SMILESCNC(CCOc1c(Cl)cc([N+](=O)[O-])cc1Cl)C(=O)OC
InChIInChI=1S/C12H14Cl2N2O5/c1-15-10(12(17)20-2)3-4-21-11-8(13)5-7(16(18)19)6-9(11)14/h5-6,10,15H,3-4H2,1-2H3
InChIKeyBUJQROMZQARXIO-UHFFFAOYSA-N
XLogP2.43
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.16
LogP ≤ 52.43
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'}

Analyze methyl 4-(2,6-dichloro-4-nitrophenoxy)-2-(methylamino)butanoate 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

1,3-dichloro-2-(3,3-diethoxypropoxy)-5-nitrobenzene
CID 63629148
4-(2,6-dichloro-4-nitrophenoxy)butanehydrazide
CID 63569444
methyl 2-(methylamino)-4-(5-methyl-2-nitrophenoxy)butanoate
CID 63040907
methyl 4-(2,5-difluoro-4-nitrophenoxy)-2-(methylamino)butanoate
CID 63599736
3-(2,6-dichloro-4-nitrophenoxy)-2-(propan-2-ylamino)propanamide
CID 62100169
3-(2,6-dichloro-4-nitrophenoxy)-N'-hydroxypropanimidamide
CID 76935361
3-chloro-2-(2-methoxyethoxy)-5-nitrobenzoic acid
CID 107186692
1-(2,6-dichloro-4-nitrophenoxy)propan-2-ol
CID 65278078
2-amino-4-(2,6-dichloro-4-nitrophenoxy)-2-methylbutanenitrile
CID 62098810
methyl (2R)-2-(methylamino)-3-(4-nitrophenyl)propanoate
CID 134856926
methyl 4-(3,5-difluorophenoxy)-2-(methylamino)butanoate
CID 63033556
methyl 2-(ethylamino)-4-(4-nitrophenoxy)butanoate
CID 63041490

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,6-dichloro-4-nitrophenoxy)-2-(methylamino)butanoate?
The IUPAC name of methyl 4-(2,6-dichloro-4-nitrophenoxy)-2-(methylamino)butanoate (CID 63035666) is methyl 4-(2,6-dichloro-4-nitrophenoxy)-2-(methylamino)butanoate.
What is the SMILES notation for methyl 4-(2,6-dichloro-4-nitrophenoxy)-2-(methylamino)butanoate?
The canonical SMILES for methyl 4-(2,6-dichloro-4-nitrophenoxy)-2-(methylamino)butanoate is CNC(CCOc1c(Cl)cc([N+](=O)[O-])cc1Cl)C(=O)OC.
What is the InChIKey of methyl 4-(2,6-dichloro-4-nitrophenoxy)-2-(methylamino)butanoate?
The InChIKey is BUJQROMZQARXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2O5/c1-15-10(12(17)20-2)3-4-21-11-8(13)5-7(16(18)19)6-9(11)14/h5-6,10,15H,3-4H2,1-2H3.
What are the key properties of methyl 4-(2,6-dichloro-4-nitrophenoxy)-2-(methylamino)butanoate?
methyl 4-(2,6-dichloro-4-nitrophenoxy)-2-(methylamino)butanoate has a molecular weight of 337.16 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,6-dichloro-4-nitrophenoxy)-2-(methylamino)butanoate is sourced from PubChem (CID 63035666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).