methyl 4-(5-amino-6-chlorobenzotriazol-2-yl)benzoate

C14H11ClN4O2 — CID 70442079

IUPACmethyl 4-(5-amino-6-chlorobenzotriazol-2-yl)benzoate
SMILESCOC(=O)c1ccc(-n2nc3cc(N)c(Cl)cc3n2)cc1
InChIInChI=1S/C14H11ClN4O2/c1-21-14(20)8-2-4-9(5-3-8)19-17-12-6-10(15)11(16)7-13(12)18-19/h2-7H,16H2,1H3
InChIKeyHHAKPHFNFZFCDR-UHFFFAOYSA-N
MW302.72 g/mol
LogP2.44
Rot. Bonds2

About methyl 4-(5-amino-6-chlorobenzotriazol-2-yl)benzoate

methyl 4-(5-amino-6-chlorobenzotriazol-2-yl)benzoate (PubChem CID 70442079) has the molecular formula C14H11ClN4O2 and a molecular weight of 302.72 g/mol. Its IUPAC name is methyl 4-(5-amino-6-chlorobenzotriazol-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(5-amino-6-chlorobenzotriazol-2-yl)benzoate
PubChem CID70442079
Molecular FormulaC14H11ClN4O2
Molecular Weight302.72 g/mol
Exact Mass302.06
IUPAC Namemethyl 4-(5-amino-6-chlorobenzotriazol-2-yl)benzoate
SMILESCOC(=O)c1ccc(-n2nc3cc(N)c(Cl)cc3n2)cc1
InChIInChI=1S/C14H11ClN4O2/c1-21-14(20)8-2-4-9(5-3-8)19-17-12-6-10(15)11(16)7-13(12)18-19/h2-7H,16H2,1H3
InChIKeyHHAKPHFNFZFCDR-UHFFFAOYSA-N
XLogP2.44
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.72
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(5-amino-6-chlorobenzotriazol-2-yl)benzoate?
The IUPAC name of methyl 4-(5-amino-6-chlorobenzotriazol-2-yl)benzoate (CID 70442079) is methyl 4-(5-amino-6-chlorobenzotriazol-2-yl)benzoate.
What is the SMILES notation for methyl 4-(5-amino-6-chlorobenzotriazol-2-yl)benzoate?
The canonical SMILES for methyl 4-(5-amino-6-chlorobenzotriazol-2-yl)benzoate is COC(=O)c1ccc(-n2nc3cc(N)c(Cl)cc3n2)cc1.
What is the InChIKey of methyl 4-(5-amino-6-chlorobenzotriazol-2-yl)benzoate?
The InChIKey is HHAKPHFNFZFCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4O2/c1-21-14(20)8-2-4-9(5-3-8)19-17-12-6-10(15)11(16)7-13(12)18-19/h2-7H,16H2,1H3.
What are the key properties of methyl 4-(5-amino-6-chlorobenzotriazol-2-yl)benzoate?
methyl 4-(5-amino-6-chlorobenzotriazol-2-yl)benzoate has a molecular weight of 302.72 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-amino-6-chlorobenzotriazol-2-yl)benzoate is sourced from PubChem (CID 70442079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).