ethyl 3-amino-2-chloro-5-methylbenzoate

C10H12ClNO2 — CID 131383830

IUPACethyl 3-amino-2-chloro-5-methylbenzoate
SMILESCCOC(=O)c1cc(C)cc(N)c1Cl
InChIInChI=1S/C10H12ClNO2/c1-3-14-10(13)7-4-6(2)5-8(12)9(7)11/h4-5H,3,12H2,1-2H3
InChIKeyFYXBSTNESZVYBQ-UHFFFAOYSA-N
MW213.66 g/mol
LogP2.41
Rot. Bonds2

About ethyl 3-amino-2-chloro-5-methylbenzoate

ethyl 3-amino-2-chloro-5-methylbenzoate (PubChem CID 131383830) has the molecular formula C10H12ClNO2 and a molecular weight of 213.66 g/mol. Its IUPAC name is ethyl 3-amino-2-chloro-5-methylbenzoate.

Molecular Properties

Compound Nameethyl 3-amino-2-chloro-5-methylbenzoate
PubChem CID131383830
Molecular FormulaC10H12ClNO2
Molecular Weight213.66 g/mol
Exact Mass213.06
IUPAC Nameethyl 3-amino-2-chloro-5-methylbenzoate
SMILESCCOC(=O)c1cc(C)cc(N)c1Cl
InChIInChI=1S/C10H12ClNO2/c1-3-14-10(13)7-4-6(2)5-8(12)9(7)11/h4-5H,3,12H2,1-2H3
InChIKeyFYXBSTNESZVYBQ-UHFFFAOYSA-N
XLogP2.41
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 ≤ 52.41
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

ethyl 3-amino-2-chloro-5-fluorobenzoate
CID 131282121
1-(3-amino-2-chloro-5-methylphenyl)-2-bromoethanone
CID 171022435
diethyl 4,5-dichlorobenzene-1,2-dicarboxylate
CID 10517655
ethyl 2-(bromomethyl)-3-chloro-5-methylbenzoate
CID 156791237
ethyl 2,3,4-trichloro-5-fluorobenzoate
CID 81445840
ethyl 2,3-difluoro-5-methylbenzoate
CID 122129684
ethyl 2-amino-3-methoxy-5-methylbenzoate
CID 54595934
ethyl 4,5-diamino-2-methylbenzoate
CID 171024820
ethyl 4-chloro-5,7-dimethylquinoline-3-carboxylate
CID 1479090
ethyl 2-ethyl-3,5-dimethylbenzoate
CID 152572312
ethyl 4-amino-3-bromo-2-chlorobenzoate
CID 171016631
ethyl 2,3-dichloro-5-methoxybenzoate
CID 171006431

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-2-chloro-5-methylbenzoate?
The IUPAC name of ethyl 3-amino-2-chloro-5-methylbenzoate (CID 131383830) is ethyl 3-amino-2-chloro-5-methylbenzoate.
What is the SMILES notation for ethyl 3-amino-2-chloro-5-methylbenzoate?
The canonical SMILES for ethyl 3-amino-2-chloro-5-methylbenzoate is CCOC(=O)c1cc(C)cc(N)c1Cl.
What is the InChIKey of ethyl 3-amino-2-chloro-5-methylbenzoate?
The InChIKey is FYXBSTNESZVYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO2/c1-3-14-10(13)7-4-6(2)5-8(12)9(7)11/h4-5H,3,12H2,1-2H3.
What are the key properties of ethyl 3-amino-2-chloro-5-methylbenzoate?
ethyl 3-amino-2-chloro-5-methylbenzoate has a molecular weight of 213.66 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-2-chloro-5-methylbenzoate is sourced from PubChem (CID 131383830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).