ethyl 2-[(2,3-dichloro-6-nitrophenyl)methylamino]acetate;hydrochloride

C11H13Cl3N2O4 — CID 25008811

IUPACethyl 2-[(2,3-dichloro-6-nitrophenyl)methylamino]acetate;hydrochloride
SMILESCCOC(=O)CNCc1c([N+](=O)[O-])ccc(Cl)c1Cl.Cl
InChIInChI=1S/C11H12Cl2N2O4.ClH/c1-2-19-10(16)6-14-5-7-9(15(17)18)4-3-8(12)11(7)13;/h3-4,14H,2,5-6H2,1H3;1H
InChIKeyOUUNBAYMSDWITP-UHFFFAOYSA-N
MW343.59 g/mol
LogP2.98
Rot. Bonds6

About ethyl 2-[(2,3-dichloro-6-nitrophenyl)methylamino]acetate;hydrochloride

ethyl 2-[(2,3-dichloro-6-nitrophenyl)methylamino]acetate;hydrochloride (PubChem CID 25008811) has the molecular formula C11H13Cl3N2O4 and a molecular weight of 343.59 g/mol. Its IUPAC name is ethyl 2-[(2,3-dichloro-6-nitrophenyl)methylamino]acetate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-[(2,3-dichloro-6-nitrophenyl)methylamino]acetate;hydrochloride
PubChem CID25008811
Molecular FormulaC11H13Cl3N2O4
Molecular Weight343.59 g/mol
Exact Mass341.99
IUPAC Nameethyl 2-[(2,3-dichloro-6-nitrophenyl)methylamino]acetate;hydrochloride
SMILESCCOC(=O)CNCc1c([N+](=O)[O-])ccc(Cl)c1Cl.Cl
InChIInChI=1S/C11H12Cl2N2O4.ClH/c1-2-19-10(16)6-14-5-7-9(15(17)18)4-3-8(12)11(7)13;/h3-4,14H,2,5-6H2,1H3;1H
InChIKeyOUUNBAYMSDWITP-UHFFFAOYSA-N
XLogP2.98
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.59
LogP ≤ 52.98
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 ethyl 2-[(2,3-dichloro-6-nitrophenyl)methylamino]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

ethyl 2-(2-amino-6-chloro-3-nitrophenyl)acetate
CID 171021881
1,2-dichloro-3-ethyl-4-nitrobenzene
CID 66639996
[(2,3-dichloro-6-nitrophenyl)methylamino] 2,2-dimethylbutanoate
CID 87427825
ethyl 2-(2-chloro-6-nitroanilino)acetate
CID 62083715
2-[[(2-ethoxy-2-oxoethyl)amino]methyl]-6-nitrobenzoic acid
CID 103239583
ethyl 2,6-dichloro-3-nitrobenzoate
CID 43448985
ethyl 2-[(5-nitrofuran-2-yl)methylamino]acetate
CID 60811614
ethyl 2-[(6-chloro-3-nitro-2-pyridinyl)amino]acetate
CID 15617221
(2,3-dichloro-6-nitrophenyl)methanol
CID 11160370
ethyl 2-[(2,5-dichlorophenyl)methylamino]acetate
CID 65315908
ethyl 2-(2,6-dinitroanilino)acetate
CID 14002039
ethyl N-(3-chloro-4-nitrophenyl)carbamate
CID 22921588

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2,3-dichloro-6-nitrophenyl)methylamino]acetate;hydrochloride?
The IUPAC name of ethyl 2-[(2,3-dichloro-6-nitrophenyl)methylamino]acetate;hydrochloride (CID 25008811) is ethyl 2-[(2,3-dichloro-6-nitrophenyl)methylamino]acetate;hydrochloride.
What is the SMILES notation for ethyl 2-[(2,3-dichloro-6-nitrophenyl)methylamino]acetate;hydrochloride?
The canonical SMILES for ethyl 2-[(2,3-dichloro-6-nitrophenyl)methylamino]acetate;hydrochloride is CCOC(=O)CNCc1c([N+](=O)[O-])ccc(Cl)c1Cl.Cl.
What is the InChIKey of ethyl 2-[(2,3-dichloro-6-nitrophenyl)methylamino]acetate;hydrochloride?
The InChIKey is OUUNBAYMSDWITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2N2O4.ClH/c1-2-19-10(16)6-14-5-7-9(15(17)18)4-3-8(12)11(7)13;/h3-4,14H,2,5-6H2,1H3;1H.
What are the key properties of ethyl 2-[(2,3-dichloro-6-nitrophenyl)methylamino]acetate;hydrochloride?
ethyl 2-[(2,3-dichloro-6-nitrophenyl)methylamino]acetate;hydrochloride has a molecular weight of 343.59 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2,3-dichloro-6-nitrophenyl)methylamino]acetate;hydrochloride is sourced from PubChem (CID 25008811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).