5-butyl-2-(2,5-diformylphenyl)benzonitrile

C19H17NO2 — CID 172852897

IUPAC5-butyl-2-(2,5-diformylphenyl)benzonitrile
SMILESCCCCc1ccc(-c2cc(C=O)ccc2C=O)c(C#N)c1
InChIInChI=1S/C19H17NO2/c1-2-3-4-14-6-8-18(17(9-14)11-20)19-10-15(12-21)5-7-16(19)13-22/h5-10,12-13H,2-4H2,1H3
InChIKeyYHNMPLPBBRVRRY-UHFFFAOYSA-N
MW291.35 g/mol
LogP4.19
Rot. Bonds6

About 5-butyl-2-(2,5-diformylphenyl)benzonitrile

5-butyl-2-(2,5-diformylphenyl)benzonitrile (PubChem CID 172852897) has the molecular formula C19H17NO2 and a molecular weight of 291.35 g/mol. Its IUPAC name is 5-butyl-2-(2,5-diformylphenyl)benzonitrile.

Molecular Properties

Compound Name5-butyl-2-(2,5-diformylphenyl)benzonitrile
PubChem CID172852897
Molecular FormulaC19H17NO2
Molecular Weight291.35 g/mol
Exact Mass291.13
IUPAC Name5-butyl-2-(2,5-diformylphenyl)benzonitrile
SMILESCCCCc1ccc(-c2cc(C=O)ccc2C=O)c(C#N)c1
InChIInChI=1S/C19H17NO2/c1-2-3-4-14-6-8-18(17(9-14)11-20)19-10-15(12-21)5-7-16(19)13-22/h5-10,12-13H,2-4H2,1H3
InChIKeyYHNMPLPBBRVRRY-UHFFFAOYSA-N
XLogP4.19
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-(2,5-diformylphenyl)benzonitrile?
The IUPAC name of 5-butyl-2-(2,5-diformylphenyl)benzonitrile (CID 172852897) is 5-butyl-2-(2,5-diformylphenyl)benzonitrile.
What is the SMILES notation for 5-butyl-2-(2,5-diformylphenyl)benzonitrile?
The canonical SMILES for 5-butyl-2-(2,5-diformylphenyl)benzonitrile is CCCCc1ccc(-c2cc(C=O)ccc2C=O)c(C#N)c1.
What is the InChIKey of 5-butyl-2-(2,5-diformylphenyl)benzonitrile?
The InChIKey is YHNMPLPBBRVRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO2/c1-2-3-4-14-6-8-18(17(9-14)11-20)19-10-15(12-21)5-7-16(19)13-22/h5-10,12-13H,2-4H2,1H3.
What are the key properties of 5-butyl-2-(2,5-diformylphenyl)benzonitrile?
5-butyl-2-(2,5-diformylphenyl)benzonitrile has a molecular weight of 291.35 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-(2,5-diformylphenyl)benzonitrile is sourced from PubChem (CID 172852897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).