5-bromo-3-(2-isocyanoethyl)-1-methylindazole

C11H10BrN3 — CID 83488780

IUPAC5-bromo-3-(2-isocyanoethyl)-1-methylindazole
SMILES[C-]#[N+]CCc1nn(C)c2ccc(Br)cc12
InChIInChI=1S/C11H10BrN3/c1-13-6-5-10-9-7-8(12)3-4-11(9)15(2)14-10/h3-4,7H,5-6H2,2H3
InChIKeyNXMSFMOLEIPAID-UHFFFAOYSA-N
MW264.13 g/mol
LogP2.80
Rot. Bonds2

About 5-bromo-3-(2-isocyanoethyl)-1-methylindazole

5-bromo-3-(2-isocyanoethyl)-1-methylindazole (PubChem CID 83488780) has the molecular formula C11H10BrN3 and a molecular weight of 264.13 g/mol. Its IUPAC name is 5-bromo-3-(2-isocyanoethyl)-1-methylindazole.

Molecular Properties

Compound Name5-bromo-3-(2-isocyanoethyl)-1-methylindazole
PubChem CID83488780
Molecular FormulaC11H10BrN3
Molecular Weight264.13 g/mol
Exact Mass263.01
IUPAC Name5-bromo-3-(2-isocyanoethyl)-1-methylindazole
SMILES[C-]#[N+]CCc1nn(C)c2ccc(Br)cc12
InChIInChI=1S/C11H10BrN3/c1-13-6-5-10-9-7-8(12)3-4-11(9)15(2)14-10/h3-4,7H,5-6H2,2H3
InChIKeyNXMSFMOLEIPAID-UHFFFAOYSA-N
XLogP2.80
TPSA22.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.13
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(5-bromo-1-methylindazol-3-yl)acetate
CID 129278070
6-bromo-3-(bromomethyl)-1-methylindazole
CID 171846635
5-bromo-1-methylindazole-3-carboxylic acid
CID 67230358
1-(5-bromo-1-methylindazol-3-yl)ethanone
CID 82623224
5-bromo-1-methyl-3-pyridin-2-ylindazole
CID 86700226
3,6-dibromo-1-methylindazole
CID 76846072
7-bromo-4-(2-isocyanoethyl)quinoline
CID 83488708
(5-fluoro-1-methylindazol-3-yl)methanamine
CID 82600067
3-ethyl-1-methylindazol-5-amine
CID 68609782
6-bromo-1,3-dimethylindazole;ethane
CID 145062136
6-bromo-1-methylindazol-3-amine
CID 46835549
1-[2-(1,5-dimethylindazol-3-yl)ethyl]cyclopropan-1-amine
CID 105487025

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(2-isocyanoethyl)-1-methylindazole?
The IUPAC name of 5-bromo-3-(2-isocyanoethyl)-1-methylindazole (CID 83488780) is 5-bromo-3-(2-isocyanoethyl)-1-methylindazole.
What is the SMILES notation for 5-bromo-3-(2-isocyanoethyl)-1-methylindazole?
The canonical SMILES for 5-bromo-3-(2-isocyanoethyl)-1-methylindazole is [C-]#[N+]CCc1nn(C)c2ccc(Br)cc12.
What is the InChIKey of 5-bromo-3-(2-isocyanoethyl)-1-methylindazole?
The InChIKey is NXMSFMOLEIPAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3/c1-13-6-5-10-9-7-8(12)3-4-11(9)15(2)14-10/h3-4,7H,5-6H2,2H3.
What are the key properties of 5-bromo-3-(2-isocyanoethyl)-1-methylindazole?
5-bromo-3-(2-isocyanoethyl)-1-methylindazole has a molecular weight of 264.13 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(2-isocyanoethyl)-1-methylindazole is sourced from PubChem (CID 83488780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).