ethyl 3-amino-4-chloro-2-methylbenzoate

C10H12ClNO2 — CID 18950361

IUPACethyl 3-amino-4-chloro-2-methylbenzoate
SMILESCCOC(=O)c1ccc(Cl)c(N)c1C
InChIInChI=1S/C10H12ClNO2/c1-3-14-10(13)7-4-5-8(11)9(12)6(7)2/h4-5H,3,12H2,1-2H3
InChIKeyPIWWNKRTDAMKEF-UHFFFAOYSA-N
MW213.66 g/mol
LogP2.41
Rot. Bonds2

About ethyl 3-amino-4-chloro-2-methylbenzoate

ethyl 3-amino-4-chloro-2-methylbenzoate (PubChem CID 18950361) has the molecular formula C10H12ClNO2 and a molecular weight of 213.66 g/mol. Its IUPAC name is ethyl 3-amino-4-chloro-2-methylbenzoate.

Molecular Properties

Compound Nameethyl 3-amino-4-chloro-2-methylbenzoate
PubChem CID18950361
Molecular FormulaC10H12ClNO2
Molecular Weight213.66 g/mol
Exact Mass213.06
IUPAC Nameethyl 3-amino-4-chloro-2-methylbenzoate
SMILESCCOC(=O)c1ccc(Cl)c(N)c1C
InChIInChI=1S/C10H12ClNO2/c1-3-14-10(13)7-4-5-8(11)9(12)6(7)2/h4-5H,3,12H2,1-2H3
InChIKeyPIWWNKRTDAMKEF-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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-chloro-2-methylbenzoate?
The IUPAC name of ethyl 3-amino-4-chloro-2-methylbenzoate (CID 18950361) is ethyl 3-amino-4-chloro-2-methylbenzoate.
What is the SMILES notation for ethyl 3-amino-4-chloro-2-methylbenzoate?
The canonical SMILES for ethyl 3-amino-4-chloro-2-methylbenzoate is CCOC(=O)c1ccc(Cl)c(N)c1C.
What is the InChIKey of ethyl 3-amino-4-chloro-2-methylbenzoate?
The InChIKey is PIWWNKRTDAMKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO2/c1-3-14-10(13)7-4-5-8(11)9(12)6(7)2/h4-5H,3,12H2,1-2H3.
What are the key properties of ethyl 3-amino-4-chloro-2-methylbenzoate?
ethyl 3-amino-4-chloro-2-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-4-chloro-2-methylbenzoate is sourced from PubChem (CID 18950361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).