methyl 3-bromo-1-methyl-2H-indazole-3-carboxylate

C10H11BrN2O2 — CID 174995815

IUPACmethyl 3-bromo-1-methyl-2H-indazole-3-carboxylate
SMILESCOC(=O)C1(Br)NN(C)c2ccccc21
InChIInChI=1S/C10H11BrN2O2/c1-13-8-6-4-3-5-7(8)10(11,12-13)9(14)15-2/h3-6,12H,1-2H3
InChIKeyCVAZVZHRTRYZTK-UHFFFAOYSA-N
MW271.11 g/mol
LogP1.36
Rot. Bonds1

About methyl 3-bromo-1-methyl-2H-indazole-3-carboxylate

methyl 3-bromo-1-methyl-2H-indazole-3-carboxylate (PubChem CID 174995815) has the molecular formula C10H11BrN2O2 and a molecular weight of 271.11 g/mol. Its IUPAC name is methyl 3-bromo-1-methyl-2H-indazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-bromo-1-methyl-2H-indazole-3-carboxylate
PubChem CID174995815
Molecular FormulaC10H11BrN2O2
Molecular Weight271.11 g/mol
Exact Mass270.00
IUPAC Namemethyl 3-bromo-1-methyl-2H-indazole-3-carboxylate
SMILESCOC(=O)C1(Br)NN(C)c2ccccc21
InChIInChI=1S/C10H11BrN2O2/c1-13-8-6-4-3-5-7(8)10(11,12-13)9(14)15-2/h3-6,12H,1-2H3
InChIKeyCVAZVZHRTRYZTK-UHFFFAOYSA-N
XLogP1.36
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.11
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

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dimethyl 2-benzylpiperidine-4,4-dicarboxylate
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CID 102099332
dimethyl (1S,9S,11S)-8-acetyl-10-methylidene-8-azatetracyclo[7.5.0.01,11.02,7]tetradeca-2,4,6-triene-13,13-dicarboxylate
CID 155931018
methyl 3-(2-methoxy-2-oxoethyl)-2-methyl-1,2-benzoxazole-3-carboxylate
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methyl (E)-3-(1,3-dimethyl-2-oxoindol-3-yl)prop-2-enoate
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dimethyl 4H-naphthalene-1,1-dicarboxylate
CID 14462724
dimethyl 3-oxo-2H-isoindole-1,1-dicarboxylate
CID 125471809
methyl 3-methyl-2-oxo-1H-indole-3-carboxylate
CID 19848647

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-1-methyl-2H-indazole-3-carboxylate?
The IUPAC name of methyl 3-bromo-1-methyl-2H-indazole-3-carboxylate (CID 174995815) is methyl 3-bromo-1-methyl-2H-indazole-3-carboxylate.
What is the SMILES notation for methyl 3-bromo-1-methyl-2H-indazole-3-carboxylate?
The canonical SMILES for methyl 3-bromo-1-methyl-2H-indazole-3-carboxylate is COC(=O)C1(Br)NN(C)c2ccccc21.
What is the InChIKey of methyl 3-bromo-1-methyl-2H-indazole-3-carboxylate?
The InChIKey is CVAZVZHRTRYZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN2O2/c1-13-8-6-4-3-5-7(8)10(11,12-13)9(14)15-2/h3-6,12H,1-2H3.
What are the key properties of methyl 3-bromo-1-methyl-2H-indazole-3-carboxylate?
methyl 3-bromo-1-methyl-2H-indazole-3-carboxylate has a molecular weight of 271.11 g/mol, XLogP of 1.36, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-1-methyl-2H-indazole-3-carboxylate is sourced from PubChem (CID 174995815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).