methyl 4-amino-3-(4-chlorophenyl)benzoate

C14H12ClNO2 — CID 67512829

IUPACmethyl 4-amino-3-(4-chlorophenyl)benzoate
SMILESCOC(=O)c1ccc(N)c(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C14H12ClNO2/c1-18-14(17)10-4-7-13(16)12(8-10)9-2-5-11(15)6-3-9/h2-8H,16H2,1H3
InChIKeyLZCKRXSIXBUJDU-UHFFFAOYSA-N
MW261.71 g/mol
LogP3.38
Rot. Bonds2

About methyl 4-amino-3-(4-chlorophenyl)benzoate

methyl 4-amino-3-(4-chlorophenyl)benzoate (PubChem CID 67512829) has the molecular formula C14H12ClNO2 and a molecular weight of 261.71 g/mol. Its IUPAC name is methyl 4-amino-3-(4-chlorophenyl)benzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-(4-chlorophenyl)benzoate
PubChem CID67512829
Molecular FormulaC14H12ClNO2
Molecular Weight261.71 g/mol
Exact Mass261.06
IUPAC Namemethyl 4-amino-3-(4-chlorophenyl)benzoate
SMILESCOC(=O)c1ccc(N)c(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C14H12ClNO2/c1-18-14(17)10-4-7-13(16)12(8-10)9-2-5-11(15)6-3-9/h2-8H,16H2,1H3
InChIKeyLZCKRXSIXBUJDU-UHFFFAOYSA-N
XLogP3.38
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.71
LogP ≤ 53.38
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-(4-chlorophenyl)benzoate?
The IUPAC name of methyl 4-amino-3-(4-chlorophenyl)benzoate (CID 67512829) is methyl 4-amino-3-(4-chlorophenyl)benzoate.
What is the SMILES notation for methyl 4-amino-3-(4-chlorophenyl)benzoate?
The canonical SMILES for methyl 4-amino-3-(4-chlorophenyl)benzoate is COC(=O)c1ccc(N)c(-c2ccc(Cl)cc2)c1.
What is the InChIKey of methyl 4-amino-3-(4-chlorophenyl)benzoate?
The InChIKey is LZCKRXSIXBUJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO2/c1-18-14(17)10-4-7-13(16)12(8-10)9-2-5-11(15)6-3-9/h2-8H,16H2,1H3.
What are the key properties of methyl 4-amino-3-(4-chlorophenyl)benzoate?
methyl 4-amino-3-(4-chlorophenyl)benzoate has a molecular weight of 261.71 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-(4-chlorophenyl)benzoate is sourced from PubChem (CID 67512829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).