methyl 3-amino-2,5-dichlorobenzoate

C8H7Cl2NO2 — CID 23714

IUPACmethyl 3-amino-2,5-dichlorobenzoate
SMILESCOC(=O)c1cc(Cl)cc(N)c1Cl
InChIInChI=1S/C8H7Cl2NO2/c1-13-8(12)5-2-4(9)3-6(11)7(5)10/h2-3H,11H2,1H3
InChIKeyDTSSCQVCVYZGSI-UHFFFAOYSA-N
MW220.06 g/mol
LogP2.36
Rot. Bonds1

About methyl 3-amino-2,5-dichlorobenzoate

methyl 3-amino-2,5-dichlorobenzoate (PubChem CID 23714) has the molecular formula C8H7Cl2NO2 and a molecular weight of 220.06 g/mol. Its IUPAC name is methyl 3-amino-2,5-dichlorobenzoate.

Molecular Properties

Compound Namemethyl 3-amino-2,5-dichlorobenzoate
PubChem CID23714
Molecular FormulaC8H7Cl2NO2
Molecular Weight220.06 g/mol
Exact Mass218.99
IUPAC Namemethyl 3-amino-2,5-dichlorobenzoate
SMILESCOC(=O)c1cc(Cl)cc(N)c1Cl
InChIInChI=1S/C8H7Cl2NO2/c1-13-8(12)5-2-4(9)3-6(11)7(5)10/h2-3H,11H2,1H3
InChIKeyDTSSCQVCVYZGSI-UHFFFAOYSA-N
XLogP2.36
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.06
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Chloramben
CID 8630
Methyl 2,5-dichloro-3-nitrobenzoate
CID 36821
3-amino-2,5-dichlorobenzoic acid sodium salt
CID 23669615
3-Amino-2-chlorobenzoic acid
CID 459315
Methyl 3-Amino-4-chlorobenzoate
CID 593055
Methyl 2,3-dichloro-5-nitrobenzoate
CID 113010
Methyl 2-amino-6-chlorobenzoate
CID 592849
Methyl 5-Amino-2-chlorobenzoate
CID 5200412
Benzoic acid, 3-amino-4-chloro-, hexadecyl ester
CID 4395990
Benzoic acid, 3-amino-4-chloro-, dodecyl ester
CID 11035192
Chloramben-ammonium
CID 14102
3-Amino-5-chlorobenzoic acid
CID 10986726

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2,5-dichlorobenzoate?
The IUPAC name of methyl 3-amino-2,5-dichlorobenzoate (CID 23714) is methyl 3-amino-2,5-dichlorobenzoate.
What is the SMILES notation for methyl 3-amino-2,5-dichlorobenzoate?
The canonical SMILES for methyl 3-amino-2,5-dichlorobenzoate is COC(=O)c1cc(Cl)cc(N)c1Cl.
What is the InChIKey of methyl 3-amino-2,5-dichlorobenzoate?
The InChIKey is DTSSCQVCVYZGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Cl2NO2/c1-13-8(12)5-2-4(9)3-6(11)7(5)10/h2-3H,11H2,1H3.
What are the key properties of methyl 3-amino-2,5-dichlorobenzoate?
methyl 3-amino-2,5-dichlorobenzoate has a molecular weight of 220.06 g/mol, XLogP of 2.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2,5-dichlorobenzoate is sourced from PubChem (CID 23714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).