3-(2-bromoethyl)chromen-2-one;methanamine

C12H14BrNO2 — CID 175061055

IUPAC3-(2-bromoethyl)chromen-2-one;methanamine
SMILESCN.O=c1oc2ccccc2cc1CCBr
InChIInChI=1S/C11H9BrO2.CH5N/c12-6-5-9-7-8-3-1-2-4-10(8)14-11(9)13;1-2/h1-4,7H,5-6H2;2H2,1H3
InChIKeyBQUQBFGLLRBCDP-UHFFFAOYSA-N
MW284.15 g/mol
LogP2.31
Rot. Bonds2

About 3-(2-bromoethyl)chromen-2-one;methanamine

3-(2-bromoethyl)chromen-2-one;methanamine (PubChem CID 175061055) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is 3-(2-bromoethyl)chromen-2-one;methanamine.

Molecular Properties

Compound Name3-(2-bromoethyl)chromen-2-one;methanamine
PubChem CID175061055
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Name3-(2-bromoethyl)chromen-2-one;methanamine
SMILESCN.O=c1oc2ccccc2cc1CCBr
InChIInChI=1S/C11H9BrO2.CH5N/c12-6-5-9-7-8-3-1-2-4-10(8)14-11(9)13;1-2/h1-4,7H,5-6H2;2H2,1H3
InChIKeyBQUQBFGLLRBCDP-UHFFFAOYSA-N
XLogP2.31
TPSA56.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 132548906
2-(2-oxochromen-3-yl)acetyl bromide
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3-(hydroxymethyl)chromen-2-one
CID 22921481
acetic acid;3-(hydroxymethyl)chromen-2-one
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3-[3-(4-methoxyanilino)propyl]chromen-2-one
CID 50941620
N-methylpropan-2-amine;3-(2-methylpropyl)chromen-2-one;molecular hydrogen
CID 170712291
3-[(2-hydroxy-5-methylphenyl)methyl]chromen-2-one
CID 10355547
3-[[4-(bromomethyl)triazol-1-yl]methyl]chromen-2-one
CID 102054420
3-[2-(4-ethoxyphenyl)-2-oxoethyl]chromen-2-one
CID 4087917
3-(diethylamino)chromen-2-one;3-(hydroxymethyl)chromen-2-one
CID 87103222
2-[(2-oxochromen-3-yl)methylsulfanylmethyl]guanidine
CID 167094657
3-trimethylsilylchromen-2-one
CID 71378789

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoethyl)chromen-2-one;methanamine?
The IUPAC name of 3-(2-bromoethyl)chromen-2-one;methanamine (CID 175061055) is 3-(2-bromoethyl)chromen-2-one;methanamine.
What is the SMILES notation for 3-(2-bromoethyl)chromen-2-one;methanamine?
The canonical SMILES for 3-(2-bromoethyl)chromen-2-one;methanamine is CN.O=c1oc2ccccc2cc1CCBr.
What is the InChIKey of 3-(2-bromoethyl)chromen-2-one;methanamine?
The InChIKey is BQUQBFGLLRBCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrO2.CH5N/c12-6-5-9-7-8-3-1-2-4-10(8)14-11(9)13;1-2/h1-4,7H,5-6H2;2H2,1H3.
What are the key properties of 3-(2-bromoethyl)chromen-2-one;methanamine?
3-(2-bromoethyl)chromen-2-one;methanamine has a molecular weight of 284.15 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoethyl)chromen-2-one;methanamine is sourced from PubChem (CID 175061055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).