methyl 4-bromo-5-chloro-6-fluoro-1-methylindazole-7-carboxylate

C10H7BrClFN2O2 — CID 155684518

IUPACmethyl 4-bromo-5-chloro-6-fluoro-1-methylindazole-7-carboxylate
SMILESCOC(=O)c1c(F)c(Cl)c(Br)c2cnn(C)c12
InChIInChI=1S/C10H7BrClFN2O2/c1-15-9-4(3-14-15)6(11)7(12)8(13)5(9)10(16)17-2/h3H,1-2H3
InChIKeyDMNAILSOOGMKQC-UHFFFAOYSA-N
MW321.53 g/mol
LogP2.91
Rot. Bonds1

About methyl 4-bromo-5-chloro-6-fluoro-1-methylindazole-7-carboxylate

methyl 4-bromo-5-chloro-6-fluoro-1-methylindazole-7-carboxylate (PubChem CID 155684518) has the molecular formula C10H7BrClFN2O2 and a molecular weight of 321.53 g/mol. Its IUPAC name is methyl 4-bromo-5-chloro-6-fluoro-1-methylindazole-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-5-chloro-6-fluoro-1-methylindazole-7-carboxylate
PubChem CID155684518
Molecular FormulaC10H7BrClFN2O2
Molecular Weight321.53 g/mol
Exact Mass319.94
IUPAC Namemethyl 4-bromo-5-chloro-6-fluoro-1-methylindazole-7-carboxylate
SMILESCOC(=O)c1c(F)c(Cl)c(Br)c2cnn(C)c12
InChIInChI=1S/C10H7BrClFN2O2/c1-15-9-4(3-14-15)6(11)7(12)8(13)5(9)10(16)17-2/h3H,1-2H3
InChIKeyDMNAILSOOGMKQC-UHFFFAOYSA-N
XLogP2.91
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.53
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-5-chloro-6-fluoro-1-methylindazole-7-carboxylate?
The IUPAC name of methyl 4-bromo-5-chloro-6-fluoro-1-methylindazole-7-carboxylate (CID 155684518) is methyl 4-bromo-5-chloro-6-fluoro-1-methylindazole-7-carboxylate.
What is the SMILES notation for methyl 4-bromo-5-chloro-6-fluoro-1-methylindazole-7-carboxylate?
The canonical SMILES for methyl 4-bromo-5-chloro-6-fluoro-1-methylindazole-7-carboxylate is COC(=O)c1c(F)c(Cl)c(Br)c2cnn(C)c12.
What is the InChIKey of methyl 4-bromo-5-chloro-6-fluoro-1-methylindazole-7-carboxylate?
The InChIKey is DMNAILSOOGMKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrClFN2O2/c1-15-9-4(3-14-15)6(11)7(12)8(13)5(9)10(16)17-2/h3H,1-2H3.
What are the key properties of methyl 4-bromo-5-chloro-6-fluoro-1-methylindazole-7-carboxylate?
methyl 4-bromo-5-chloro-6-fluoro-1-methylindazole-7-carboxylate has a molecular weight of 321.53 g/mol, XLogP of 2.91, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-5-chloro-6-fluoro-1-methylindazole-7-carboxylate is sourced from PubChem (CID 155684518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).