4-(5-butoxypyrazin-2-yl)benzonitrile

C15H15N3O — CID 71330453

IUPAC4-(5-butoxypyrazin-2-yl)benzonitrile
SMILESCCCCOc1cnc(-c2ccc(C#N)cc2)cn1
InChIInChI=1S/C15H15N3O/c1-2-3-8-19-15-11-17-14(10-18-15)13-6-4-12(9-16)5-7-13/h4-7,10-11H,2-3,8H2,1H3
InChIKeyBEFCQSRGZSYQPH-UHFFFAOYSA-N
MW253.31 g/mol
LogP3.19
Rot. Bonds5

About 4-(5-butoxypyrazin-2-yl)benzonitrile

4-(5-butoxypyrazin-2-yl)benzonitrile (PubChem CID 71330453) has the molecular formula C15H15N3O and a molecular weight of 253.31 g/mol. Its IUPAC name is 4-(5-butoxypyrazin-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(5-butoxypyrazin-2-yl)benzonitrile
PubChem CID71330453
Molecular FormulaC15H15N3O
Molecular Weight253.31 g/mol
Exact Mass253.12
IUPAC Name4-(5-butoxypyrazin-2-yl)benzonitrile
SMILESCCCCOc1cnc(-c2ccc(C#N)cc2)cn1
InChIInChI=1S/C15H15N3O/c1-2-3-8-19-15-11-17-14(10-18-15)13-6-4-12(9-16)5-7-13/h4-7,10-11H,2-3,8H2,1H3
InChIKeyBEFCQSRGZSYQPH-UHFFFAOYSA-N
XLogP3.19
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-heptoxy-5-(4-heptoxyphenyl)pyrazine
CID 19103384
4-[5-[(4-octylphenyl)methoxy]pyrazin-2-yl]benzonitrile
CID 19859861
4-[5-[(4-propylphenyl)methoxy]pyrazin-2-yl]benzonitrile
CID 19859231
6-(4-hexoxyphenyl)pyridine-3-carbonitrile
CID 3129237
2-(4-butoxybutoxy)-5-[6-(4-butoxybutoxy)-3-pyridinyl]pyrazine
CID 22412891
2,5-bis(4-hexoxyphenyl)pyrazine
CID 86183417
2-(4-butoxyphenyl)-5-[(4-propylphenyl)methoxy]pyrazine
CID 19859377
2-decoxy-5-[4-(trifluoromethyl)phenyl]pyrazine
CID 139625408
6-[4-[2-(4-pentoxyphenyl)ethyl]phenyl]pyridine-3-carbonitrile
CID 19841809
5-[5-(4-cyanophenoxy)pentoxy]pyrazine-2-carbonitrile
CID 148585014
2-[(4-butylphenyl)methoxy]-5-(4-propoxyphenyl)pyrazine
CID 19859908
2-[(4-pentylphenyl)methoxy]-5-(4-propoxyphenyl)pyrazine
CID 19859086

Frequently Asked Questions

What is the IUPAC name of 4-(5-butoxypyrazin-2-yl)benzonitrile?
The IUPAC name of 4-(5-butoxypyrazin-2-yl)benzonitrile (CID 71330453) is 4-(5-butoxypyrazin-2-yl)benzonitrile.
What is the SMILES notation for 4-(5-butoxypyrazin-2-yl)benzonitrile?
The canonical SMILES for 4-(5-butoxypyrazin-2-yl)benzonitrile is CCCCOc1cnc(-c2ccc(C#N)cc2)cn1.
What is the InChIKey of 4-(5-butoxypyrazin-2-yl)benzonitrile?
The InChIKey is BEFCQSRGZSYQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O/c1-2-3-8-19-15-11-17-14(10-18-15)13-6-4-12(9-16)5-7-13/h4-7,10-11H,2-3,8H2,1H3.
What are the key properties of 4-(5-butoxypyrazin-2-yl)benzonitrile?
4-(5-butoxypyrazin-2-yl)benzonitrile has a molecular weight of 253.31 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-butoxypyrazin-2-yl)benzonitrile is sourced from PubChem (CID 71330453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).