4,5,5-trimethylhexa-2,3-dienenitrile

C9H13N — CID 12868362

IUPAC4,5,5-trimethylhexa-2,3-dienenitrile
SMILESCC(=C=CC#N)C(C)(C)C
InChIInChI=1S/C9H13N/c1-8(6-5-7-10)9(2,3)4/h5H,1-4H3
InChIKeyNDNHFIQQJRQTQW-UHFFFAOYSA-N
MW135.21 g/mol
LogP2.66
Rot. Bonds

About 4,5,5-trimethylhexa-2,3-dienenitrile

4,5,5-trimethylhexa-2,3-dienenitrile (PubChem CID 12868362) has the molecular formula C9H13N and a molecular weight of 135.21 g/mol. Its IUPAC name is 4,5,5-trimethylhexa-2,3-dienenitrile.

Molecular Properties

Compound Name4,5,5-trimethylhexa-2,3-dienenitrile
PubChem CID12868362
Molecular FormulaC9H13N
Molecular Weight135.21 g/mol
Exact Mass135.10
IUPAC Name4,5,5-trimethylhexa-2,3-dienenitrile
SMILESCC(=C=CC#N)C(C)(C)C
InChIInChI=1S/C9H13N/c1-8(6-5-7-10)9(2,3)4/h5H,1-4H3
InChIKeyNDNHFIQQJRQTQW-UHFFFAOYSA-N
XLogP2.66
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.21
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2,2,5,6,6-pentamethylhepta-3,4-dienoate
CID 134988396
2-fluoro-2-methylpropanenitrile
CID 10129896
2,3,3-trimethylbut-1-enylidenemanganese
CID 139264368
(2E,4E)-3,5,6,6-tetramethylhepta-2,4-dienenitrile
CID 134995446
buta-2,3-dienenitrile;2-methylprop-2-enoic acid
CID 87458863
methanol;prop-2-enenitrile
CID 19700097
ethane;2-hydroxy-2-methylpropanenitrile
CID 164588960
2,2,3,3,4-pentamethylhex-4-enenitrile
CID 87497102
2,2-dimethyl-3-sulfanylidenebutanenitrile
CID 154411588
acetic acid;prop-2-enenitrile
CID 87100572
(2R)-2-formyl-3-hydroxy-2-methylpropanenitrile
CID 102204106
3-methylbut-2-enenitrile
CID 178069797

Frequently Asked Questions

What is the IUPAC name of 4,5,5-trimethylhexa-2,3-dienenitrile?
The IUPAC name of 4,5,5-trimethylhexa-2,3-dienenitrile (CID 12868362) is 4,5,5-trimethylhexa-2,3-dienenitrile.
What is the SMILES notation for 4,5,5-trimethylhexa-2,3-dienenitrile?
The canonical SMILES for 4,5,5-trimethylhexa-2,3-dienenitrile is CC(=C=CC#N)C(C)(C)C.
What is the InChIKey of 4,5,5-trimethylhexa-2,3-dienenitrile?
The InChIKey is NDNHFIQQJRQTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N/c1-8(6-5-7-10)9(2,3)4/h5H,1-4H3.
What are the key properties of 4,5,5-trimethylhexa-2,3-dienenitrile?
4,5,5-trimethylhexa-2,3-dienenitrile has a molecular weight of 135.21 g/mol, XLogP of 2.66, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,5-trimethylhexa-2,3-dienenitrile is sourced from PubChem (CID 12868362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).