(2,6-dichlorophenyl)methyl-prop-2-enylazanium;2-hydroxy-2-oxoacetate

C12H13Cl2NO4 — CID 21230627

IUPAC(2,6-dichlorophenyl)methyl-prop-2-enylazanium;2-hydroxy-2-oxoacetate
SMILESC=CC[NH2+]Cc1c(Cl)cccc1Cl.O=C([O-])C(=O)O
InChIInChI=1S/C10H11Cl2N.C2H2O4/c1-2-6-13-7-8-9(11)4-3-5-10(8)12;3-1(4)2(5)6/h2-5,13H,1,6-7H2;(H,3,4)(H,5,6)
InChIKeyZENPCTOPQHPZRH-UHFFFAOYSA-N
MW306.15 g/mol
LogP0.06
Rot. Bonds4

About (2,6-dichlorophenyl)methyl-prop-2-enylazanium;2-hydroxy-2-oxoacetate

(2,6-dichlorophenyl)methyl-prop-2-enylazanium;2-hydroxy-2-oxoacetate (PubChem CID 21230627) has the molecular formula C12H13Cl2NO4 and a molecular weight of 306.15 g/mol. Its IUPAC name is (2,6-dichlorophenyl)methyl-prop-2-enylazanium;2-hydroxy-2-oxoacetate.

Molecular Properties

Compound Name(2,6-dichlorophenyl)methyl-prop-2-enylazanium;2-hydroxy-2-oxoacetate
PubChem CID21230627
Molecular FormulaC12H13Cl2NO4
Molecular Weight306.15 g/mol
Exact Mass305.02
IUPAC Name(2,6-dichlorophenyl)methyl-prop-2-enylazanium;2-hydroxy-2-oxoacetate
SMILESC=CC[NH2+]Cc1c(Cl)cccc1Cl.O=C([O-])C(=O)O
InChIInChI=1S/C10H11Cl2N.C2H2O4/c1-2-6-13-7-8-9(11)4-3-5-10(8)12;3-1(4)2(5)6/h2-5,13H,1,6-7H2;(H,3,4)(H,5,6)
InChIKeyZENPCTOPQHPZRH-UHFFFAOYSA-N
XLogP0.06
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.15
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2,6-dichlorophenyl)methyl-prop-2-enylazanium;2-hydroxy-2-oxoacetate 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

N-[(2,6-dichlorophenyl)methyl]acetamide
CID 602663
N-[(2,4-dichlorophenyl)methyl]-4-phenylbutan-2-amine;oxalic acid
CID 23724213
6-[(2,6-Dichlorobenzyl)amino]hexanoic acid
CID 5017839
N-(2,6-dichlorobenzyl)valine
CID 3237092
[(2-Chlorophenyl)methyl][(4-fluorophenyl)methyl]amine; oxalic acid
CID 16195083
(Z)-4-[(2-chlorophenyl)methylamino]-2-hydroxy-4-oxo-but-2-enoic acid
CID 54730619
2-{[(4-Chlorophenyl)methyl]amino}acetic acid hydrochloride
CID 24186629
2-((2,6-Dichlorobenzyl)amino)ethanol
CID 4721977
3-{[(2-Chlorophenyl)methyl]amino}propanoic acid hydrochloride
CID 42916914
3-{[(3-Chlorophenyl)methyl]amino}propanoic acid hydrochloride
CID 42916915
2-{[(2,4-Dichlorophenyl)methyl]amino}propanoic acid hydrochloride
CID 42935480
4-{[(2-Chloro-4-fluorophenyl)methyl]amino}butanoic acid hydrochloride
CID 42935487

Frequently Asked Questions

What is the IUPAC name of (2,6-dichlorophenyl)methyl-prop-2-enylazanium;2-hydroxy-2-oxoacetate?
The IUPAC name of (2,6-dichlorophenyl)methyl-prop-2-enylazanium;2-hydroxy-2-oxoacetate (CID 21230627) is (2,6-dichlorophenyl)methyl-prop-2-enylazanium;2-hydroxy-2-oxoacetate.
What is the SMILES notation for (2,6-dichlorophenyl)methyl-prop-2-enylazanium;2-hydroxy-2-oxoacetate?
The canonical SMILES for (2,6-dichlorophenyl)methyl-prop-2-enylazanium;2-hydroxy-2-oxoacetate is C=CC[NH2+]Cc1c(Cl)cccc1Cl.O=C([O-])C(=O)O.
What is the InChIKey of (2,6-dichlorophenyl)methyl-prop-2-enylazanium;2-hydroxy-2-oxoacetate?
The InChIKey is ZENPCTOPQHPZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Cl2N.C2H2O4/c1-2-6-13-7-8-9(11)4-3-5-10(8)12;3-1(4)2(5)6/h2-5,13H,1,6-7H2;(H,3,4)(H,5,6).
What are the key properties of (2,6-dichlorophenyl)methyl-prop-2-enylazanium;2-hydroxy-2-oxoacetate?
(2,6-dichlorophenyl)methyl-prop-2-enylazanium;2-hydroxy-2-oxoacetate has a molecular weight of 306.15 g/mol, XLogP of 0.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dichlorophenyl)methyl-prop-2-enylazanium;2-hydroxy-2-oxoacetate is sourced from PubChem (CID 21230627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).