About 4-chloro-2-propan-2-ylpyridine;3-fluoro-2-methyl-6-propan-2-ylpyridine;5-fluoro-2-propan-2-ylpyridine;3-isocyano-2-propan-2-ylpyridine;methane;bis(2-methyl-6-propan-2-ylpyridine);bis(4-methyl-2-propan-2-ylpyridine);5-methyl-2-propan-2-ylpyridine;2-propan-2-ylpyridine-4-carbonitrile
4-chloro-2-propan-2-ylpyridine;3-fluoro-2-methyl-6-propan-2-ylpyridine;5-fluoro-2-propan-2-ylpyridine;3-isocyano-2-propan-2-ylpyridine;methane;bis(2-methyl-6-propan-2-ylpyridine);bis(4-methyl-2-propan-2-ylpyridine);5-methyl-2-propan-2-ylpyridine;2-propan-2-ylpyridine-4-carbonitrile (PubChem CID 160544174) has the molecular formula C94H141ClF2N12
and a molecular weight of 1512.69 g/mol. Its IUPAC name is 4-chloro-2-propan-2-ylpyridine;3-fluoro-2-methyl-6-propan-2-ylpyridine;5-fluoro-2-propan-2-ylpyridine;3-isocyano-2-propan-2-ylpyridine;methane;bis(2-methyl-6-propan-2-ylpyridine);bis(4-methyl-2-propan-2-ylpyridine);5-methyl-2-propan-2-ylpyridine;2-propan-2-ylpyridine-4-carbonitrile.
Molecular Properties
| Compound Name | 4-chloro-2-propan-2-ylpyridine;3-fluoro-2-methyl-6-propan-2-ylpyridine;5-fluoro-2-propan-2-ylpyridine;3-isocyano-2-propan-2-ylpyridine;methane;bis(2-methyl-6-propan-2-ylpyridine);bis(4-methyl-2-propan-2-ylpyridine);5-methyl-2-propan-2-ylpyridine;2-propan-2-ylpyridine-4-carbonitrile |
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| PubChem CID | 160544174 |
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| Molecular Formula | C94H141ClF2N12 |
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| Molecular Weight | 1512.69 g/mol |
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| Exact Mass | 1511.11 |
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| IUPAC Name | 4-chloro-2-propan-2-ylpyridine;3-fluoro-2-methyl-6-propan-2-ylpyridine;5-fluoro-2-propan-2-ylpyridine;3-isocyano-2-propan-2-ylpyridine;methane;bis(2-methyl-6-propan-2-ylpyridine);bis(4-methyl-2-propan-2-ylpyridine);5-methyl-2-propan-2-ylpyridine;2-propan-2-ylpyridine-4-carbonitrile |
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| SMILES | C.C.C.C.C.C.CC(C)c1cc(C#N)ccn1.CC(C)c1cc(Cl)ccn1.CC(C)c1ccc(F)cn1.Cc1ccc(C(C)C)nc1.Cc1cccc(C(C)C)n1.Cc1cccc(C(C)C)n1.Cc1ccnc(C(C)C)c1.Cc1ccnc(C(C)C)c1.Cc1nc(C(C)C)ccc1F.[C-]#[N+]c1cccnc1C(C)C |
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| InChI | InChI=1S/C9H12FN.2C9H10N2.5C9H13N.C8H10ClN.C8H10FN.6CH4/c1-6(2)9-5-4-8(10)7(3)11-9;1-7(2)9-8(10-3)5-4-6-11-9;1-7(2)9-5-8(6-10)3-4-11-9;2*1-7(2)9-6-8(3)4-5-10-9;1-7(2)9-5-4-8(3)6-10-9;2*1-7(2)9-6-4-5-8(3)10-9;1-6(2)8-5-7(9)3-4-10-8;1-6(2)8-4-3-7(9)5-10-8;;;;;;/h4-6H,1-3H3;4-7H,1-2H3;3-5,7H,1-2H3;5*4-7H,1-3H3;2*3-6H,1-2H3;6*1H4 |
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| InChIKey | QXEUHNLKOVLRFV-UHFFFAOYSA-N |
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| XLogP | 29.07 |
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| TPSA | 157.05 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 109 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 1512.69 |
| LogP ≤ 5 | 29.07 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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Analyze 4-chloro-2-propan-2-ylpyridine;3-fluoro-2-methyl-6-propan-2-ylpyridine;5-fluoro-2-propan-2-ylpyridine;3-isocyano-2-propan-2-ylpyridine;methane;bis(2-methyl-6-propan-2-ylpyridine);bis(4-methyl-2-propan-2-ylpyridine);5-methyl-2-propan-2-ylpyridine;2-propan-2-ylpyridine-4-carbonitrile with MolForge
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Frequently Asked Questions
What is the IUPAC name of 4-chloro-2-propan-2-ylpyridine;3-fluoro-2-methyl-6-propan-2-ylpyridine;5-fluoro-2-propan-2-ylpyridine;3-isocyano-2-propan-2-ylpyridine;methane;bis(2-methyl-6-propan-2-ylpyridine);bis(4-methyl-2-propan-2-ylpyridine);5-methyl-2-propan-2-ylpyridine;2-propan-2-ylpyridine-4-carbonitrile?
The IUPAC name of 4-chloro-2-propan-2-ylpyridine;3-fluoro-2-methyl-6-propan-2-ylpyridine;5-fluoro-2-propan-2-ylpyridine;3-isocyano-2-propan-2-ylpyridine;methane;bis(2-methyl-6-propan-2-ylpyridine);bis(4-methyl-2-propan-2-ylpyridine);5-methyl-2-propan-2-ylpyridine;2-propan-2-ylpyridine-4-carbonitrile (CID 160544174) is 4-chloro-2-propan-2-ylpyridine;3-fluoro-2-methyl-6-propan-2-ylpyridine;5-fluoro-2-propan-2-ylpyridine;3-isocyano-2-propan-2-ylpyridine;methane;bis(2-methyl-6-propan-2-ylpyridine);bis(4-methyl-2-propan-2-ylpyridine);5-methyl-2-propan-2-ylpyridine;2-propan-2-ylpyridine-4-carbonitrile.
What is the SMILES notation for 4-chloro-2-propan-2-ylpyridine;3-fluoro-2-methyl-6-propan-2-ylpyridine;5-fluoro-2-propan-2-ylpyridine;3-isocyano-2-propan-2-ylpyridine;methane;bis(2-methyl-6-propan-2-ylpyridine);bis(4-methyl-2-propan-2-ylpyridine);5-methyl-2-propan-2-ylpyridine;2-propan-2-ylpyridine-4-carbonitrile?
The canonical SMILES for 4-chloro-2-propan-2-ylpyridine;3-fluoro-2-methyl-6-propan-2-ylpyridine;5-fluoro-2-propan-2-ylpyridine;3-isocyano-2-propan-2-ylpyridine;methane;bis(2-methyl-6-propan-2-ylpyridine);bis(4-methyl-2-propan-2-ylpyridine);5-methyl-2-propan-2-ylpyridine;2-propan-2-ylpyridine-4-carbonitrile is C.C.C.C.C.C.CC(C)c1cc(C#N)ccn1.CC(C)c1cc(Cl)ccn1.CC(C)c1ccc(F)cn1.Cc1ccc(C(C)C)nc1.Cc1cccc(C(C)C)n1.Cc1cccc(C(C)C)n1.Cc1ccnc(C(C)C)c1.Cc1ccnc(C(C)C)c1.Cc1nc(C(C)C)ccc1F.[C-]#[N+]c1cccnc1C(C)C.
What is the InChIKey of 4-chloro-2-propan-2-ylpyridine;3-fluoro-2-methyl-6-propan-2-ylpyridine;5-fluoro-2-propan-2-ylpyridine;3-isocyano-2-propan-2-ylpyridine;methane;bis(2-methyl-6-propan-2-ylpyridine);bis(4-methyl-2-propan-2-ylpyridine);5-methyl-2-propan-2-ylpyridine;2-propan-2-ylpyridine-4-carbonitrile?
The InChIKey is QXEUHNLKOVLRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FN.2C9H10N2.5C9H13N.C8H10ClN.C8H10FN.6CH4/c1-6(2)9-5-4-8(10)7(3)11-9;1-7(2)9-8(10-3)5-4-6-11-9;1-7(2)9-5-8(6-10)3-4-11-9;2*1-7(2)9-6-8(3)4-5-10-9;1-7(2)9-5-4-8(3)6-10-9;2*1-7(2)9-6-4-5-8(3)10-9;1-6(2)8-5-7(9)3-4-10-8;1-6(2)8-4-3-7(9)5-10-8;;;;;;/h4-6H,1-3H3;4-7H,1-2H3;3-5,7H,1-2H3;5*4-7H,1-3H3;2*3-6H,1-2H3;6*1H4.
What are the key properties of 4-chloro-2-propan-2-ylpyridine;3-fluoro-2-methyl-6-propan-2-ylpyridine;5-fluoro-2-propan-2-ylpyridine;3-isocyano-2-propan-2-ylpyridine;methane;bis(2-methyl-6-propan-2-ylpyridine);bis(4-methyl-2-propan-2-ylpyridine);5-methyl-2-propan-2-ylpyridine;2-propan-2-ylpyridine-4-carbonitrile?
4-chloro-2-propan-2-ylpyridine;3-fluoro-2-methyl-6-propan-2-ylpyridine;5-fluoro-2-propan-2-ylpyridine;3-isocyano-2-propan-2-ylpyridine;methane;bis(2-methyl-6-propan-2-ylpyridine);bis(4-methyl-2-propan-2-ylpyridine);5-methyl-2-propan-2-ylpyridine;2-propan-2-ylpyridine-4-carbonitrile has a molecular weight of 1512.69 g/mol, XLogP of 29.07, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-propan-2-ylpyridine;3-fluoro-2-methyl-6-propan-2-ylpyridine;5-fluoro-2-propan-2-ylpyridine;3-isocyano-2-propan-2-ylpyridine;methane;bis(2-methyl-6-propan-2-ylpyridine);bis(4-methyl-2-propan-2-ylpyridine);5-methyl-2-propan-2-ylpyridine;2-propan-2-ylpyridine-4-carbonitrile is sourced from PubChem (CID 160544174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).