1-tert-butylcyclopropane-1-carbonitrile;2-tert-butyl-6-ethenylpyridine;3-tert-butyl-2-ethenylpyridine;4-tert-butyl-2-ethenylpyridine;2-tert-butyl-4-ethenylpyrimidine;4-tert-butyl-2-ethenylpyrimidine;4-tert-butyl-6-ethenylpyrimidine;2-fluoro-1-nitro-3-propan-2-ylbenzene;4-fluoro-3-propan-2-ylpyridine

C88H120F2N12O2 — CID 158185196

IUPAC1-tert-butylcyclopropane-1-carbonitrile;2-tert-butyl-6-ethenylpyridine;3-tert-butyl-2-ethenylpyridine;4-tert-butyl-2-ethenylpyridine;2-tert-butyl-4-ethenylpyrimidine;4-tert-butyl-2-ethenylpyrimidine;4-tert-butyl-6-ethenylpyrimidine;2-fluoro-1-nitro-3-propan-2-ylbenzene;4-fluoro-3-propan-2-ylpyridine
SMILESC=Cc1cc(C(C)(C)C)ccn1.C=Cc1cc(C(C)(C)C)ncn1.C=Cc1cccc(C(C)(C)C)n1.C=Cc1ccnc(C(C)(C)C)n1.C=Cc1nccc(C(C)(C)C)n1.C=Cc1ncccc1C(C)(C)C.CC(C)(C)C1(C#N)CC1.CC(C)c1cccc([N+](=O)[O-])c1F.CC(C)c1cnccc1F
InChIInChI=1S/3C11H15N.3C10H14N2.C9H10FNO2.C8H10FN.C8H13N/c1-5-10-8-9(6-7-12-10)11(2,3)4;1-5-10-9(11(2,3)4)7-6-8-12-10;1-5-9-7-6-8-10(12-9)11(2,3)4;1-5-8-6-9(10(2,3)4)12-7-11-8;1-5-9-11-7-6-8(12-9)10(2,3)4;1-5-8-6-7-11-9(12-8)10(2,3)4;1-6(2)7-4-3-5-8(9(7)10)11(12)13;1-6(2)7-5-10-4-3-8(7)9;1-7(2,3)8(6-9)4-5-8/h3*5-8H,1H2,2-4H3;3*5-7H,1H2,2-4H3;3-6H,1-2H3;3-6H,1-2H3;4-5H2,1-3H3
InChIKeyFZBGURMKRDJJIX-UHFFFAOYSA-N
MW1416.01 g/mol
LogP23.86
Rot. Bonds9

About 1-tert-butylcyclopropane-1-carbonitrile;2-tert-butyl-6-ethenylpyridine;3-tert-butyl-2-ethenylpyridine;4-tert-butyl-2-ethenylpyridine;2-tert-butyl-4-ethenylpyrimidine;4-tert-butyl-2-ethenylpyrimidine;4-tert-butyl-6-ethenylpyrimidine;2-fluoro-1-nitro-3-propan-2-ylbenzene;4-fluoro-3-propan-2-ylpyridine

1-tert-butylcyclopropane-1-carbonitrile;2-tert-butyl-6-ethenylpyridine;3-tert-butyl-2-ethenylpyridine;4-tert-butyl-2-ethenylpyridine;2-tert-butyl-4-ethenylpyrimidine;4-tert-butyl-2-ethenylpyrimidine;4-tert-butyl-6-ethenylpyrimidine;2-fluoro-1-nitro-3-propan-2-ylbenzene;4-fluoro-3-propan-2-ylpyridine (PubChem CID 158185196) has the molecular formula C88H120F2N12O2 and a molecular weight of 1416.01 g/mol. Its IUPAC name is 1-tert-butylcyclopropane-1-carbonitrile;2-tert-butyl-6-ethenylpyridine;3-tert-butyl-2-ethenylpyridine;4-tert-butyl-2-ethenylpyridine;2-tert-butyl-4-ethenylpyrimidine;4-tert-butyl-2-ethenylpyrimidine;4-tert-butyl-6-ethenylpyrimidine;2-fluoro-1-nitro-3-propan-2-ylbenzene;4-fluoro-3-propan-2-ylpyridine.

Molecular Properties

Compound Name1-tert-butylcyclopropane-1-carbonitrile;2-tert-butyl-6-ethenylpyridine;3-tert-butyl-2-ethenylpyridine;4-tert-butyl-2-ethenylpyridine;2-tert-butyl-4-ethenylpyrimidine;4-tert-butyl-2-ethenylpyrimidine;4-tert-butyl-6-ethenylpyrimidine;2-fluoro-1-nitro-3-propan-2-ylbenzene;4-fluoro-3-propan-2-ylpyridine
PubChem CID158185196
Molecular FormulaC88H120F2N12O2
Molecular Weight1416.01 g/mol
Exact Mass1414.96
IUPAC Name1-tert-butylcyclopropane-1-carbonitrile;2-tert-butyl-6-ethenylpyridine;3-tert-butyl-2-ethenylpyridine;4-tert-butyl-2-ethenylpyridine;2-tert-butyl-4-ethenylpyrimidine;4-tert-butyl-2-ethenylpyrimidine;4-tert-butyl-6-ethenylpyrimidine;2-fluoro-1-nitro-3-propan-2-ylbenzene;4-fluoro-3-propan-2-ylpyridine
SMILESC=Cc1cc(C(C)(C)C)ccn1.C=Cc1cc(C(C)(C)C)ncn1.C=Cc1cccc(C(C)(C)C)n1.C=Cc1ccnc(C(C)(C)C)n1.C=Cc1nccc(C(C)(C)C)n1.C=Cc1ncccc1C(C)(C)C.CC(C)(C)C1(C#N)CC1.CC(C)c1cccc([N+](=O)[O-])c1F.CC(C)c1cnccc1F
InChIInChI=1S/3C11H15N.3C10H14N2.C9H10FNO2.C8H10FN.C8H13N/c1-5-10-8-9(6-7-12-10)11(2,3)4;1-5-10-9(11(2,3)4)7-6-8-12-10;1-5-9-7-6-8-10(12-9)11(2,3)4;1-5-8-6-9(10(2,3)4)12-7-11-8;1-5-9-11-7-6-8(12-9)10(2,3)4;1-5-8-6-7-11-9(12-8)10(2,3)4;1-6(2)7-4-3-5-8(9(7)10)11(12)13;1-6(2)7-5-10-4-3-8(7)9;1-7(2,3)8(6-9)4-5-8/h3*5-8H,1H2,2-4H3;3*5-7H,1H2,2-4H3;3-6H,1-2H3;3-6H,1-2H3;4-5H2,1-3H3
InChIKeyFZBGURMKRDJJIX-UHFFFAOYSA-N
XLogP23.86
TPSA195.83 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001416.01
LogP ≤ 523.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-tert-butylcyclopropane-1-carbonitrile;2-tert-butyl-6-ethenylpyridine;3-tert-butyl-2-ethenylpyridine;4-tert-butyl-2-ethenylpyridine;2-tert-butyl-4-ethenylpyrimidine;4-tert-butyl-2-ethenylpyrimidine;4-tert-butyl-6-ethenylpyrimidine;2-fluoro-1-nitro-3-propan-2-ylbenzene;4-fluoro-3-propan-2-ylpyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butylcyclopropane-1-carbonitrile;2-tert-butyl-6-ethenylpyridine;3-tert-butyl-2-ethenylpyridine;4-tert-butyl-2-ethenylpyridine;2-tert-butyl-4-ethenylpyrimidine;4-tert-butyl-2-ethenylpyrimidine;4-tert-butyl-6-ethenylpyrimidine;2-fluoro-1-nitro-3-propan-2-ylbenzene;4-fluoro-3-propan-2-ylpyridine?
The IUPAC name of 1-tert-butylcyclopropane-1-carbonitrile;2-tert-butyl-6-ethenylpyridine;3-tert-butyl-2-ethenylpyridine;4-tert-butyl-2-ethenylpyridine;2-tert-butyl-4-ethenylpyrimidine;4-tert-butyl-2-ethenylpyrimidine;4-tert-butyl-6-ethenylpyrimidine;2-fluoro-1-nitro-3-propan-2-ylbenzene;4-fluoro-3-propan-2-ylpyridine (CID 158185196) is 1-tert-butylcyclopropane-1-carbonitrile;2-tert-butyl-6-ethenylpyridine;3-tert-butyl-2-ethenylpyridine;4-tert-butyl-2-ethenylpyridine;2-tert-butyl-4-ethenylpyrimidine;4-tert-butyl-2-ethenylpyrimidine;4-tert-butyl-6-ethenylpyrimidine;2-fluoro-1-nitro-3-propan-2-ylbenzene;4-fluoro-3-propan-2-ylpyridine.
What is the SMILES notation for 1-tert-butylcyclopropane-1-carbonitrile;2-tert-butyl-6-ethenylpyridine;3-tert-butyl-2-ethenylpyridine;4-tert-butyl-2-ethenylpyridine;2-tert-butyl-4-ethenylpyrimidine;4-tert-butyl-2-ethenylpyrimidine;4-tert-butyl-6-ethenylpyrimidine;2-fluoro-1-nitro-3-propan-2-ylbenzene;4-fluoro-3-propan-2-ylpyridine?
The canonical SMILES for 1-tert-butylcyclopropane-1-carbonitrile;2-tert-butyl-6-ethenylpyridine;3-tert-butyl-2-ethenylpyridine;4-tert-butyl-2-ethenylpyridine;2-tert-butyl-4-ethenylpyrimidine;4-tert-butyl-2-ethenylpyrimidine;4-tert-butyl-6-ethenylpyrimidine;2-fluoro-1-nitro-3-propan-2-ylbenzene;4-fluoro-3-propan-2-ylpyridine is C=Cc1cc(C(C)(C)C)ccn1.C=Cc1cc(C(C)(C)C)ncn1.C=Cc1cccc(C(C)(C)C)n1.C=Cc1ccnc(C(C)(C)C)n1.C=Cc1nccc(C(C)(C)C)n1.C=Cc1ncccc1C(C)(C)C.CC(C)(C)C1(C#N)CC1.CC(C)c1cccc([N+](=O)[O-])c1F.CC(C)c1cnccc1F.
What is the InChIKey of 1-tert-butylcyclopropane-1-carbonitrile;2-tert-butyl-6-ethenylpyridine;3-tert-butyl-2-ethenylpyridine;4-tert-butyl-2-ethenylpyridine;2-tert-butyl-4-ethenylpyrimidine;4-tert-butyl-2-ethenylpyrimidine;4-tert-butyl-6-ethenylpyrimidine;2-fluoro-1-nitro-3-propan-2-ylbenzene;4-fluoro-3-propan-2-ylpyridine?
The InChIKey is FZBGURMKRDJJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/3C11H15N.3C10H14N2.C9H10FNO2.C8H10FN.C8H13N/c1-5-10-8-9(6-7-12-10)11(2,3)4;1-5-10-9(11(2,3)4)7-6-8-12-10;1-5-9-7-6-8-10(12-9)11(2,3)4;1-5-8-6-9(10(2,3)4)12-7-11-8;1-5-9-11-7-6-8(12-9)10(2,3)4;1-5-8-6-7-11-9(12-8)10(2,3)4;1-6(2)7-4-3-5-8(9(7)10)11(12)13;1-6(2)7-5-10-4-3-8(7)9;1-7(2,3)8(6-9)4-5-8/h3*5-8H,1H2,2-4H3;3*5-7H,1H2,2-4H3;3-6H,1-2H3;3-6H,1-2H3;4-5H2,1-3H3.
What are the key properties of 1-tert-butylcyclopropane-1-carbonitrile;2-tert-butyl-6-ethenylpyridine;3-tert-butyl-2-ethenylpyridine;4-tert-butyl-2-ethenylpyridine;2-tert-butyl-4-ethenylpyrimidine;4-tert-butyl-2-ethenylpyrimidine;4-tert-butyl-6-ethenylpyrimidine;2-fluoro-1-nitro-3-propan-2-ylbenzene;4-fluoro-3-propan-2-ylpyridine?
1-tert-butylcyclopropane-1-carbonitrile;2-tert-butyl-6-ethenylpyridine;3-tert-butyl-2-ethenylpyridine;4-tert-butyl-2-ethenylpyridine;2-tert-butyl-4-ethenylpyrimidine;4-tert-butyl-2-ethenylpyrimidine;4-tert-butyl-6-ethenylpyrimidine;2-fluoro-1-nitro-3-propan-2-ylbenzene;4-fluoro-3-propan-2-ylpyridine has a molecular weight of 1416.01 g/mol, XLogP of 23.86, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylcyclopropane-1-carbonitrile;2-tert-butyl-6-ethenylpyridine;3-tert-butyl-2-ethenylpyridine;4-tert-butyl-2-ethenylpyridine;2-tert-butyl-4-ethenylpyrimidine;4-tert-butyl-2-ethenylpyrimidine;4-tert-butyl-6-ethenylpyrimidine;2-fluoro-1-nitro-3-propan-2-ylbenzene;4-fluoro-3-propan-2-ylpyridine is sourced from PubChem (CID 158185196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).