2-bromo-1H-indole;prop-2-enyl carbonochloridate

C12H11BrClNO2 — CID 175251296

IUPAC2-bromo-1H-indole;prop-2-enyl carbonochloridate
SMILESBrc1cc2ccccc2[nH]1.C=CCOC(=O)Cl
InChIInChI=1S/C8H6BrN.C4H5ClO2/c9-8-5-6-3-1-2-4-7(6)10-8;1-2-3-7-4(5)6/h1-5,10H;2H,1,3H2
InChIKeyUXEACGBJXHOWMM-UHFFFAOYSA-N
MW316.58 g/mol
LogP4.48
Rot. Bonds2

About 2-bromo-1H-indole;prop-2-enyl carbonochloridate

2-bromo-1H-indole;prop-2-enyl carbonochloridate (PubChem CID 175251296) has the molecular formula C12H11BrClNO2 and a molecular weight of 316.58 g/mol. Its IUPAC name is 2-bromo-1H-indole;prop-2-enyl carbonochloridate.

Molecular Properties

Compound Name2-bromo-1H-indole;prop-2-enyl carbonochloridate
PubChem CID175251296
Molecular FormulaC12H11BrClNO2
Molecular Weight316.58 g/mol
Exact Mass314.97
IUPAC Name2-bromo-1H-indole;prop-2-enyl carbonochloridate
SMILESBrc1cc2ccccc2[nH]1.C=CCOC(=O)Cl
InChIInChI=1S/C8H6BrN.C4H5ClO2/c9-8-5-6-3-1-2-4-7(6)10-8;1-2-3-7-4(5)6/h1-5,10H;2H,1,3H2
InChIKeyUXEACGBJXHOWMM-UHFFFAOYSA-N
XLogP4.48
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.58
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1H-indole;prop-2-enyl carbonochloridate?
The IUPAC name of 2-bromo-1H-indole;prop-2-enyl carbonochloridate (CID 175251296) is 2-bromo-1H-indole;prop-2-enyl carbonochloridate.
What is the SMILES notation for 2-bromo-1H-indole;prop-2-enyl carbonochloridate?
The canonical SMILES for 2-bromo-1H-indole;prop-2-enyl carbonochloridate is Brc1cc2ccccc2[nH]1.C=CCOC(=O)Cl.
What is the InChIKey of 2-bromo-1H-indole;prop-2-enyl carbonochloridate?
The InChIKey is UXEACGBJXHOWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrN.C4H5ClO2/c9-8-5-6-3-1-2-4-7(6)10-8;1-2-3-7-4(5)6/h1-5,10H;2H,1,3H2.
What are the key properties of 2-bromo-1H-indole;prop-2-enyl carbonochloridate?
2-bromo-1H-indole;prop-2-enyl carbonochloridate has a molecular weight of 316.58 g/mol, XLogP of 4.48, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1H-indole;prop-2-enyl carbonochloridate is sourced from PubChem (CID 175251296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).