methyl 3-amino-5-chloro-2-ethylbenzoate

C10H12ClNO2 — CID 86672668

IUPACmethyl 3-amino-5-chloro-2-ethylbenzoate
SMILESCCc1c(N)cc(Cl)cc1C(=O)OC
InChIInChI=1S/C10H12ClNO2/c1-3-7-8(10(13)14-2)4-6(11)5-9(7)12/h4-5H,3,12H2,1-2H3
InChIKeyWCVXHPKBMRXJIZ-UHFFFAOYSA-N
MW213.66 g/mol
LogP2.27
Rot. Bonds2

About methyl 3-amino-5-chloro-2-ethylbenzoate

methyl 3-amino-5-chloro-2-ethylbenzoate (PubChem CID 86672668) has the molecular formula C10H12ClNO2 and a molecular weight of 213.66 g/mol. Its IUPAC name is methyl 3-amino-5-chloro-2-ethylbenzoate.

Molecular Properties

Compound Namemethyl 3-amino-5-chloro-2-ethylbenzoate
PubChem CID86672668
Molecular FormulaC10H12ClNO2
Molecular Weight213.66 g/mol
Exact Mass213.06
IUPAC Namemethyl 3-amino-5-chloro-2-ethylbenzoate
SMILESCCc1c(N)cc(Cl)cc1C(=O)OC
InChIInChI=1S/C10H12ClNO2/c1-3-7-8(10(13)14-2)4-6(11)5-9(7)12/h4-5H,3,12H2,1-2H3
InChIKeyWCVXHPKBMRXJIZ-UHFFFAOYSA-N
XLogP2.27
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.66
LogP ≤ 52.27
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

methyl 3-amino-5-chloro-2-(trifluoromethyl)benzoate
CID 131513499
methyl 3-bromo-5-chloro-2-(chloromethyl)benzoate
CID 171024307
methyl 3,5-dichloro-2-(2,4-dichloro-6-methoxycarbonylphenyl)benzoate
CID 2818076
methyl 2-(2-amino-4,6-dichlorophenyl)acetate
CID 131482461
methyl 3-amino-2-[tert-butyl(dimethyl)silyl]oxy-5-chlorobenzoate
CID 167715726
dimethyl 4,5-diaminobenzene-1,2-dicarboxylate
CID 14574480
dimethyl 4-amino-6-chlorobenzene-1,3-dicarboxylate
CID 10824163
methyl 2-amino-3-but-2-ynyl-5-chlorobenzoate
CID 69343000
methyl 3-bromo-2,5-dichlorobenzoate
CID 57362641
methyl 5-chloro-2-(2-ethoxy-2-oxoacetyl)benzoate
CID 146010455
methyl 2-amino-5-chloro-3-(trifluoromethoxy)benzoate
CID 134645546
methyl 3-bromo-5-chloro-2-hydroxybenzoate
CID 53419622

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-chloro-2-ethylbenzoate?
The IUPAC name of methyl 3-amino-5-chloro-2-ethylbenzoate (CID 86672668) is methyl 3-amino-5-chloro-2-ethylbenzoate.
What is the SMILES notation for methyl 3-amino-5-chloro-2-ethylbenzoate?
The canonical SMILES for methyl 3-amino-5-chloro-2-ethylbenzoate is CCc1c(N)cc(Cl)cc1C(=O)OC.
What is the InChIKey of methyl 3-amino-5-chloro-2-ethylbenzoate?
The InChIKey is WCVXHPKBMRXJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO2/c1-3-7-8(10(13)14-2)4-6(11)5-9(7)12/h4-5H,3,12H2,1-2H3.
What are the key properties of methyl 3-amino-5-chloro-2-ethylbenzoate?
methyl 3-amino-5-chloro-2-ethylbenzoate has a molecular weight of 213.66 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-chloro-2-ethylbenzoate is sourced from PubChem (CID 86672668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).