acetic acid;2-bromo-6-methylpyridine;(1R)-2-bromo-1-(6-methyl-2-pyridinyl)ethanol;2-bromo-1-(6-methyl-2-pyridinyl)ethanone;(1S)-2-(tert-butylamino)-1-(6-methyl-2-pyridinyl)ethanol;2-(1-ethoxyethenyl)-6-methylpyridine;methane;2-methylpropan-2-amine;1-(6-methyl-2-pyridinyl)ethanone;tributyl(1-ethoxyethenyl)stannane — IUPAC name, SMILES, InChIKey & properties

Name: acetic acid;2-bromo-6-methylpyridine;(1R)-2-bromo-1-(6-methyl-2-pyridinyl)ethanol;2-bromo-1-(6-methyl-2-pyridinyl)ethanone;(1S)-2-(tert-butylamino)-1-(6-methyl-2-pyridinyl)ethanol;2-(1-ethoxyethenyl)-6-methylpyridine;methane;2-methylpropan-2-amine;1-(6-methyl-2-pyridinyl)ethanone;tributyl(1-ethoxyethenyl)stannane — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About acetic acid;2-bromo-6-methylpyridine;(1R)-2-bromo-1-(6-methyl-2-pyridinyl)ethanol;2-bromo-1-(6-methyl-2-pyridinyl)ethanone;(1S)-2-(tert-butylamino)-1-(6-methyl-2-pyridinyl)ethanol;2-(1-ethoxyethenyl)-6-methylpyridine;methane;2-methylpropan-2-amine;1-(6-methyl-2-pyridinyl)ethanone;tributyl(1-ethoxyethenyl)stannane

acetic acid;2-bromo-6-methylpyridine;(1R)-2-bromo-1-(6-methyl-2-pyridinyl)ethanol;2-bromo-1-(6-methyl-2-pyridinyl)ethanone;(1S)-2-(tert-butylamino)-1-(6-methyl-2-pyridinyl)ethanol;2-(1-ethoxyethenyl)-6-methylpyridine;methane;2-methylpropan-2-amine;1-(6-methyl-2-pyridinyl)ethanone;tributyl(1-ethoxyethenyl)stannane (PubChem CID 161030620) has the molecular formula C77H127Br3N8O8Sn and a molecular weight of 1651.33 g/mol. Its IUPAC name is acetic acid;2-bromo-6-methylpyridine;(1R)-2-bromo-1-(6-methyl-2-pyridinyl)ethanol;2-bromo-1-(6-methyl-2-pyridinyl)ethanone;(1S)-2-(tert-butylamino)-1-(6-methyl-2-pyridinyl)ethanol;2-(1-ethoxyethenyl)-6-methylpyridine;methane;2-methylpropan-2-amine;1-(6-methyl-2-pyridinyl)ethanone;tributyl(1-ethoxyethenyl)stannane.

Molecular Properties

Compound Name	acetic acid;2-bromo-6-methylpyridine;(1R)-2-bromo-1-(6-methyl-2-pyridinyl)ethanol;2-bromo-1-(6-methyl-2-pyridinyl)ethanone;(1S)-2-(tert-butylamino)-1-(6-methyl-2-pyridinyl)ethanol;2-(1-ethoxyethenyl)-6-methylpyridine;methane;2-methylpropan-2-amine;1-(6-methyl-2-pyridinyl)ethanone;tributyl(1-ethoxyethenyl)stannane
PubChem CID	161030620
Molecular Formula	C77H127Br3N8O8Sn
Molecular Weight	1651.33 g/mol
Exact Mass	1648.63
IUPAC Name	acetic acid;2-bromo-6-methylpyridine;(1R)-2-bromo-1-(6-methyl-2-pyridinyl)ethanol;2-bromo-1-(6-methyl-2-pyridinyl)ethanone;(1S)-2-(tert-butylamino)-1-(6-methyl-2-pyridinyl)ethanol;2-(1-ethoxyethenyl)-6-methylpyridine;methane;2-methylpropan-2-amine;1-(6-methyl-2-pyridinyl)ethanone;tributyl(1-ethoxyethenyl)stannane
SMILES	C.C.C.C=C(OCC)[Sn](CCCC)(CCCC)CCCC.C=C(OCC)c1cccc(C)n1.CC(=O)O.CC(=O)c1cccc(C)n1.CC(C)(C)N.Cc1cccc(Br)n1.Cc1cccc(C(=O)CBr)n1.Cc1cccc([C@@H](O)CBr)n1.Cc1cccc([C@@H](O)CNC(C)(C)C)n1
InChI	InChI=1S/C12H20N2O.C10H13NO.C8H10BrNO.C8H8BrNO.C8H9NO.C6H6BrN.C4H11N.C4H7O.3C4H9.C2H4O2.3CH4.Sn/c1-9-6-5-7-10(14-9)11(15)8-13-12(2,3)4;1-4-12-9(3)10-7-5-6-8(2)11-10;21-6-3-2-4-7(10-6)8(11)5-9;1-6-4-3-5-8(9-6)7(2)10;1-5-3-2-4-6(7)8-5;1-4(2,3)5;1-3-5-4-2;31-3-4-2;1-2(3)4;;;;/h5-7,11,13,15H,8H2,1-4H3;5-7H,3-4H2,1-2H3;2-4,8,11H,5H2,1H3;2-4H,5H2,1H3;3-5H,1-2H3;2-4H,1H3;5H2,1-3H3;1,4H2,2H3;31,3-4H2,2H3;1H3,(H,3,4);31H4;/t11-;;8-;;;;;;;;;;;;;/m0.0............./s1
InChIKey	ORDCUIBWBARTKW-VNSJIQFBSA-N
XLogP	20.41
TPSA	245.75 Å²
H-Bond Donors	5
H-Bond Acceptors	15
Rotatable Bonds	23
Heavy Atoms	97
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1651.33
LogP ≤ 5	20.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze acetic acid;2-bromo-6-methylpyridine;(1R)-2-bromo-1-(6-methyl-2-pyridinyl)ethanol;2-bromo-1-(6-methyl-2-pyridinyl)ethanone;(1S)-2-(tert-butylamino)-1-(6-methyl-2-pyridinyl)ethanol;2-(1-ethoxyethenyl)-6-methylpyridine;methane;2-methylpropan-2-amine;1-(6-methyl-2-pyridinyl)ethanone;tributyl(1-ethoxyethenyl)stannane with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetic acid;2-bromo-6-methylpyridine;(1R)-2-bromo-1-(6-methyl-2-pyridinyl)ethanol;2-bromo-1-(6-methyl-2-pyridinyl)ethanone;(1S)-2-(tert-butylamino)-1-(6-methyl-2-pyridinyl)ethanol;2-(1-ethoxyethenyl)-6-methylpyridine;methane;2-methylpropan-2-amine;1-(6-methyl-2-pyridinyl)ethanone;tributyl(1-ethoxyethenyl)stannane?

The IUPAC name of acetic acid;2-bromo-6-methylpyridine;(1R)-2-bromo-1-(6-methyl-2-pyridinyl)ethanol;2-bromo-1-(6-methyl-2-pyridinyl)ethanone;(1S)-2-(tert-butylamino)-1-(6-methyl-2-pyridinyl)ethanol;2-(1-ethoxyethenyl)-6-methylpyridine;methane;2-methylpropan-2-amine;1-(6-methyl-2-pyridinyl)ethanone;tributyl(1-ethoxyethenyl)stannane (CID 161030620) is acetic acid;2-bromo-6-methylpyridine;(1R)-2-bromo-1-(6-methyl-2-pyridinyl)ethanol;2-bromo-1-(6-methyl-2-pyridinyl)ethanone;(1S)-2-(tert-butylamino)-1-(6-methyl-2-pyridinyl)ethanol;2-(1-ethoxyethenyl)-6-methylpyridine;methane;2-methylpropan-2-amine;1-(6-methyl-2-pyridinyl)ethanone;tributyl(1-ethoxyethenyl)stannane.

What is the SMILES notation for acetic acid;2-bromo-6-methylpyridine;(1R)-2-bromo-1-(6-methyl-2-pyridinyl)ethanol;2-bromo-1-(6-methyl-2-pyridinyl)ethanone;(1S)-2-(tert-butylamino)-1-(6-methyl-2-pyridinyl)ethanol;2-(1-ethoxyethenyl)-6-methylpyridine;methane;2-methylpropan-2-amine;1-(6-methyl-2-pyridinyl)ethanone;tributyl(1-ethoxyethenyl)stannane?

The canonical SMILES for acetic acid;2-bromo-6-methylpyridine;(1R)-2-bromo-1-(6-methyl-2-pyridinyl)ethanol;2-bromo-1-(6-methyl-2-pyridinyl)ethanone;(1S)-2-(tert-butylamino)-1-(6-methyl-2-pyridinyl)ethanol;2-(1-ethoxyethenyl)-6-methylpyridine;methane;2-methylpropan-2-amine;1-(6-methyl-2-pyridinyl)ethanone;tributyl(1-ethoxyethenyl)stannane is C.C.C.C=C(OCC)[Sn](CCCC)(CCCC)CCCC.C=C(OCC)c1cccc(C)n1.CC(=O)O.CC(=O)c1cccc(C)n1.CC(C)(C)N.Cc1cccc(Br)n1.Cc1cccc(C(=O)CBr)n1.Cc1cccc([C@@H](O)CBr)n1.Cc1cccc([C@@H](O)CNC(C)(C)C)n1.

What is the InChIKey of acetic acid;2-bromo-6-methylpyridine;(1R)-2-bromo-1-(6-methyl-2-pyridinyl)ethanol;2-bromo-1-(6-methyl-2-pyridinyl)ethanone;(1S)-2-(tert-butylamino)-1-(6-methyl-2-pyridinyl)ethanol;2-(1-ethoxyethenyl)-6-methylpyridine;methane;2-methylpropan-2-amine;1-(6-methyl-2-pyridinyl)ethanone;tributyl(1-ethoxyethenyl)stannane?

The InChIKey is ORDCUIBWBARTKW-VNSJIQFBSA-N. The full InChI is InChI=1S/C12H20N2O.C10H13NO.C8H10BrNO.C8H8BrNO.C8H9NO.C6H6BrN.C4H11N.C4H7O.3C4H9.C2H4O2.3CH4.Sn/c1-9-6-5-7-10(14-9)11(15)8-13-12(2,3)4;1-4-12-9(3)10-7-5-6-8(2)11-10;2*1-6-3-2-4-7(10-6)8(11)5-9;1-6-4-3-5-8(9-6)7(2)10;1-5-3-2-4-6(7)8-5;1-4(2,3)5;1-3-5-4-2;3*1-3-4-2;1-2(3)4;;;;/h5-7,11,13,15H,8H2,1-4H3;5-7H,3-4H2,1-2H3;2-4,8,11H,5H2,1H3;2-4H,5H2,1H3;3-5H,1-2H3;2-4H,1H3;5H2,1-3H3;1,4H2,2H3;3*1,3-4H2,2H3;1H3,(H,3,4);3*1H4;/t11-;;8-;;;;;;;;;;;;;/m0.0............./s1.

What are the key properties of acetic acid;2-bromo-6-methylpyridine;(1R)-2-bromo-1-(6-methyl-2-pyridinyl)ethanol;2-bromo-1-(6-methyl-2-pyridinyl)ethanone;(1S)-2-(tert-butylamino)-1-(6-methyl-2-pyridinyl)ethanol;2-(1-ethoxyethenyl)-6-methylpyridine;methane;2-methylpropan-2-amine;1-(6-methyl-2-pyridinyl)ethanone;tributyl(1-ethoxyethenyl)stannane?

Where does this data come from?

All data for acetic acid;2-bromo-6-methylpyridine;(1R)-2-bromo-1-(6-methyl-2-pyridinyl)ethanol;2-bromo-1-(6-methyl-2-pyridinyl)ethanone;(1S)-2-(tert-butylamino)-1-(6-methyl-2-pyridinyl)ethanol;2-(1-ethoxyethenyl)-6-methylpyridine;methane;2-methylpropan-2-amine;1-(6-methyl-2-pyridinyl)ethanone;tributyl(1-ethoxyethenyl)stannane is sourced from PubChem (CID 161030620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).