2-(5-methylfuran-2-yl)heptanenitrile

C12H17NO — CID 162405114

IUPAC2-(5-methylfuran-2-yl)heptanenitrile
SMILESCCCCCC(C#N)c1ccc(C)o1
InChIInChI=1S/C12H17NO/c1-3-4-5-6-11(9-13)12-8-7-10(2)14-12/h7-8,11H,3-6H2,1-2H3
InChIKeyHYZPUXBEFPVOHR-UHFFFAOYSA-N
MW191.27 g/mol
LogP3.78
Rot. Bonds5

About 2-(5-methylfuran-2-yl)heptanenitrile

2-(5-methylfuran-2-yl)heptanenitrile (PubChem CID 162405114) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 2-(5-methylfuran-2-yl)heptanenitrile.

Molecular Properties

Compound Name2-(5-methylfuran-2-yl)heptanenitrile
PubChem CID162405114
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name2-(5-methylfuran-2-yl)heptanenitrile
SMILESCCCCCC(C#N)c1ccc(C)o1
InChIInChI=1S/C12H17NO/c1-3-4-5-6-11(9-13)12-8-7-10(2)14-12/h7-8,11H,3-6H2,1-2H3
InChIKeyHYZPUXBEFPVOHR-UHFFFAOYSA-N
XLogP3.78
TPSA36.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(5-bromofuran-2-yl)hexanenitrile
CID 70543529
1-(5-methylfuran-2-yl)hexan-1-amine;hydrochloride
CID 86262852
(2R)-2-(4-chlorophenyl)decanenitrile
CID 125465892
2,5-dimethylfuran;bis(pentane)
CID 142226685
(2R)-2-(2-bromophenyl)decanenitrile
CID 125466877
4-amino-4-(5-methylfuran-2-yl)butanenitrile
CID 116940083
2-(4-tert-butylphenyl)hexanenitrile
CID 164597888
3-amino-3-(5-methylfuran-2-yl)propanenitrile
CID 55292038
2-(5-methylfuran-2-carbonyl)pentanenitrile
CID 79404948
2-octadecylicosanenitrile
CID 89491101
2-octyldodecanenitrile
CID 87721815
1-(5-methylfuran-2-yl)-N-propylprop-2-yn-1-amine
CID 104995757

Frequently Asked Questions

What is the IUPAC name of 2-(5-methylfuran-2-yl)heptanenitrile?
The IUPAC name of 2-(5-methylfuran-2-yl)heptanenitrile (CID 162405114) is 2-(5-methylfuran-2-yl)heptanenitrile.
What is the SMILES notation for 2-(5-methylfuran-2-yl)heptanenitrile?
The canonical SMILES for 2-(5-methylfuran-2-yl)heptanenitrile is CCCCCC(C#N)c1ccc(C)o1.
What is the InChIKey of 2-(5-methylfuran-2-yl)heptanenitrile?
The InChIKey is HYZPUXBEFPVOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO/c1-3-4-5-6-11(9-13)12-8-7-10(2)14-12/h7-8,11H,3-6H2,1-2H3.
What are the key properties of 2-(5-methylfuran-2-yl)heptanenitrile?
2-(5-methylfuran-2-yl)heptanenitrile has a molecular weight of 191.27 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methylfuran-2-yl)heptanenitrile is sourced from PubChem (CID 162405114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).