methyl 4-amino-3-chloro-2-methylbenzoate

C9H10ClNO2 — CID 54133192

IUPACmethyl 4-amino-3-chloro-2-methylbenzoate
SMILESCOC(=O)c1ccc(N)c(Cl)c1C
InChIInChI=1S/C9H10ClNO2/c1-5-6(9(12)13-2)3-4-7(11)8(5)10/h3-4H,11H2,1-2H3
InChIKeyNVUPMWDKEAFYSG-UHFFFAOYSA-N
MW199.64 g/mol
LogP2.02
Rot. Bonds1

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

methyl 4-amino-3-chloro-2-methylbenzoate (PubChem CID 54133192) has the molecular formula C9H10ClNO2 and a molecular weight of 199.64 g/mol. Its IUPAC name is methyl 4-amino-3-chloro-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-chloro-2-methylbenzoate
PubChem CID54133192
Molecular FormulaC9H10ClNO2
Molecular Weight199.64 g/mol
Exact Mass199.04
IUPAC Namemethyl 4-amino-3-chloro-2-methylbenzoate
SMILESCOC(=O)c1ccc(N)c(Cl)c1C
InChIInChI=1S/C9H10ClNO2/c1-5-6(9(12)13-2)3-4-7(11)8(5)10/h3-4H,11H2,1-2H3
InChIKeyNVUPMWDKEAFYSG-UHFFFAOYSA-N
XLogP2.02
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.64
LogP ≤ 52.02
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 methyl 4-amino-3-chloro-2-methylbenzoate?
The IUPAC name of methyl 4-amino-3-chloro-2-methylbenzoate (CID 54133192) is methyl 4-amino-3-chloro-2-methylbenzoate.
What is the SMILES notation for methyl 4-amino-3-chloro-2-methylbenzoate?
The canonical SMILES for methyl 4-amino-3-chloro-2-methylbenzoate is COC(=O)c1ccc(N)c(Cl)c1C.
What is the InChIKey of methyl 4-amino-3-chloro-2-methylbenzoate?
The InChIKey is NVUPMWDKEAFYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO2/c1-5-6(9(12)13-2)3-4-7(11)8(5)10/h3-4H,11H2,1-2H3.
What are the key properties of methyl 4-amino-3-chloro-2-methylbenzoate?
methyl 4-amino-3-chloro-2-methylbenzoate has a molecular weight of 199.64 g/mol, XLogP of 2.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-chloro-2-methylbenzoate is sourced from PubChem (CID 54133192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).