azanium 3,6-dichloro-2-methoxybenzoate

C8H9Cl2NO3 — CID 67127214

IUPACazanium 3,6-dichloro-2-methoxybenzoate
SMILESCOc1c(Cl)ccc(Cl)c1C(=O)[O-].[NH4+]
InChIInChI=1S/C8H6Cl2O3.H3N/c1-13-7-5(10)3-2-4(9)6(7)8(11)12;/h2-3H,1H3,(H,11,12);1H3
InChIKeyCLTYELOWSQOWDY-UHFFFAOYSA-N
MW238.07 g/mol
LogP1.74
Rot. Bonds2

About azanium 3,6-dichloro-2-methoxybenzoate

azanium 3,6-dichloro-2-methoxybenzoate (PubChem CID 67127214) has the molecular formula C8H9Cl2NO3 and a molecular weight of 238.07 g/mol. Its IUPAC name is azanium 3,6-dichloro-2-methoxybenzoate.

Molecular Properties

Compound Nameazanium 3,6-dichloro-2-methoxybenzoate
PubChem CID67127214
Molecular FormulaC8H9Cl2NO3
Molecular Weight238.07 g/mol
Exact Mass237.00
IUPAC Nameazanium 3,6-dichloro-2-methoxybenzoate
SMILESCOc1c(Cl)ccc(Cl)c1C(=O)[O-].[NH4+]
InChIInChI=1S/C8H6Cl2O3.H3N/c1-13-7-5(10)3-2-4(9)6(7)8(11)12;/h2-3H,1H3,(H,11,12);1H3
InChIKeyCLTYELOWSQOWDY-UHFFFAOYSA-N
XLogP1.74
TPSA85.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.07
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

carbonic acid;3,6-dichloro-2-methoxybenzoic acid
CID 175112629
1-(3,6-dichloro-2-methoxyphenyl)propan-1-one
CID 123946716
3,6-dichloro-2-methoxybenzoate;1-hexadecylpyridin-1-ium
CID 67127142
1-(3-chloro-2-methoxy-6-methylphenyl)ethanone
CID 84668544
3,6-dichloro-N-[(2S)-1-hydroxypropan-2-yl]-2-methoxybenzamide
CID 110287800
(3-chloro-2,6-dimethoxyphenyl)-(2-chloro-6-methoxyphenyl)methanone
CID 152725643
2-aminoethyl 3,6-dichloro-2-methoxybenzoate;hydrochloride
CID 169177858
(3,6-dichloro-2-methoxyphenyl)-phenylphosphanylidenemethanolate
CID 141016758
(3,6-dichloro-2-methoxyphenyl)-piperidin-1-ylmethanone
CID 110755240
4-chloro-3-methoxybenzene-1,2-diol
CID 21449636
3,6-dichloro-2-methoxy-N-methyl-N-phenylbenzamide
CID 86210175
lithium (3,6-dichloro-2-methoxybenzoyl)-phenylphosphanide
CID 141016757

Frequently Asked Questions

What is the IUPAC name of azanium 3,6-dichloro-2-methoxybenzoate?
The IUPAC name of azanium 3,6-dichloro-2-methoxybenzoate (CID 67127214) is azanium 3,6-dichloro-2-methoxybenzoate.
What is the SMILES notation for azanium 3,6-dichloro-2-methoxybenzoate?
The canonical SMILES for azanium 3,6-dichloro-2-methoxybenzoate is COc1c(Cl)ccc(Cl)c1C(=O)[O-].[NH4+].
What is the InChIKey of azanium 3,6-dichloro-2-methoxybenzoate?
The InChIKey is CLTYELOWSQOWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Cl2O3.H3N/c1-13-7-5(10)3-2-4(9)6(7)8(11)12;/h2-3H,1H3,(H,11,12);1H3.
What are the key properties of azanium 3,6-dichloro-2-methoxybenzoate?
azanium 3,6-dichloro-2-methoxybenzoate has a molecular weight of 238.07 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 3,6-dichloro-2-methoxybenzoate is sourced from PubChem (CID 67127214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).