methyl 3-amino-4,5-dichloro-2-hydroxybenzoate

C8H7Cl2NO3 — CID 23046751

IUPACmethyl 3-amino-4,5-dichloro-2-hydroxybenzoate
SMILESCOC(=O)c1cc(Cl)c(Cl)c(N)c1O
InChIInChI=1S/C8H7Cl2NO3/c1-14-8(13)3-2-4(9)5(10)6(11)7(3)12/h2,12H,11H2,1H3
InChIKeyHHNUSOYYHUSHIW-UHFFFAOYSA-N
MW236.05 g/mol
LogP2.07
Rot. Bonds1

About methyl 3-amino-4,5-dichloro-2-hydroxybenzoate

methyl 3-amino-4,5-dichloro-2-hydroxybenzoate (PubChem CID 23046751) has the molecular formula C8H7Cl2NO3 and a molecular weight of 236.05 g/mol. Its IUPAC name is methyl 3-amino-4,5-dichloro-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 3-amino-4,5-dichloro-2-hydroxybenzoate
PubChem CID23046751
Molecular FormulaC8H7Cl2NO3
Molecular Weight236.05 g/mol
Exact Mass234.98
IUPAC Namemethyl 3-amino-4,5-dichloro-2-hydroxybenzoate
SMILESCOC(=O)c1cc(Cl)c(Cl)c(N)c1O
InChIInChI=1S/C8H7Cl2NO3/c1-14-8(13)3-2-4(9)5(10)6(11)7(3)12/h2,12H,11H2,1H3
InChIKeyHHNUSOYYHUSHIW-UHFFFAOYSA-N
XLogP2.07
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.05
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

methyl 2-amino-3-chloro-4-hydroxy-5-methylbenzoate
CID 174640737
methyl 3,4-diamino-5-bromo-2-hydroxybenzoate
CID 23046711
methyl 5-amino-2-chlorobenzoate
CID 5200412
4,5-dichloro-2-methoxycarbonylbenzoate
CID 71345963
dimethyl 4-amino-6-chlorobenzene-1,3-dicarboxylate
CID 10824163
methyl 4,5-dichloro-2-(methylamino)benzoate
CID 156642662
methyl 3,5-dibromo-4-chloro-2-hydroxybenzoate
CID 26369957
2-amino-6-bromo-3-chloro-4-methoxycarbonylbenzoic acid
CID 115356891
methyl 2,3-dichloro-5-fluorobenzoate
CID 121228327
methyl 4-amino-5-chloro-3-ethynyl-2-methylbenzoate
CID 90219871
methyl 7-amino-6-hydroxy-2,3-dihydro-1H-indene-5-carboxylate
CID 84674999
dimethyl 2,5-diaminobenzene-1,3-dicarboxylate
CID 46260640

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4,5-dichloro-2-hydroxybenzoate?
The IUPAC name of methyl 3-amino-4,5-dichloro-2-hydroxybenzoate (CID 23046751) is methyl 3-amino-4,5-dichloro-2-hydroxybenzoate.
What is the SMILES notation for methyl 3-amino-4,5-dichloro-2-hydroxybenzoate?
The canonical SMILES for methyl 3-amino-4,5-dichloro-2-hydroxybenzoate is COC(=O)c1cc(Cl)c(Cl)c(N)c1O.
What is the InChIKey of methyl 3-amino-4,5-dichloro-2-hydroxybenzoate?
The InChIKey is HHNUSOYYHUSHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Cl2NO3/c1-14-8(13)3-2-4(9)5(10)6(11)7(3)12/h2,12H,11H2,1H3.
What are the key properties of methyl 3-amino-4,5-dichloro-2-hydroxybenzoate?
methyl 3-amino-4,5-dichloro-2-hydroxybenzoate has a molecular weight of 236.05 g/mol, XLogP of 2.07, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4,5-dichloro-2-hydroxybenzoate is sourced from PubChem (CID 23046751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).