4-(2,6-diformylphenyl)but-3-enenitrile

C12H9NO2 — CID 170799962

IUPAC4-(2,6-diformylphenyl)but-3-enenitrile
SMILESN#CCC=Cc1c(C=O)cccc1C=O
InChIInChI=1S/C12H9NO2/c13-7-2-1-6-12-10(8-14)4-3-5-11(12)9-15/h1,3-6,8-9H,2H2
InChIKeyKIYXNLDIUXLODS-UHFFFAOYSA-N
MW199.21 g/mol
LogP2.24
Rot. Bonds4

About 4-(2,6-diformylphenyl)but-3-enenitrile

4-(2,6-diformylphenyl)but-3-enenitrile (PubChem CID 170799962) has the molecular formula C12H9NO2 and a molecular weight of 199.21 g/mol. Its IUPAC name is 4-(2,6-diformylphenyl)but-3-enenitrile.

Molecular Properties

Compound Name4-(2,6-diformylphenyl)but-3-enenitrile
PubChem CID170799962
Molecular FormulaC12H9NO2
Molecular Weight199.21 g/mol
Exact Mass199.06
IUPAC Name4-(2,6-diformylphenyl)but-3-enenitrile
SMILESN#CCC=Cc1c(C=O)cccc1C=O
InChIInChI=1S/C12H9NO2/c13-7-2-1-6-12-10(8-14)4-3-5-11(12)9-15/h1,3-6,8-9H,2H2
InChIKeyKIYXNLDIUXLODS-UHFFFAOYSA-N
XLogP2.24
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-formyl-4-methylphenyl)but-3-enenitrile
CID 170799586
4-(5-fluoro-2-formylphenyl)but-3-enenitrile
CID 170799544
sodium 2-(3-cyanoprop-1-enyl)benzenesulfonate
CID 139628613
4-(2-sulfanylphenyl)but-3-enenitrile
CID 170799082
4-(2-fluoro-3-methylphenyl)but-3-enenitrile
CID 170799198
4-(3-formyl-4-methoxyphenyl)but-3-enenitrile
CID 170799939
4-(1-oxo-2,3-dihydroinden-4-yl)but-3-enenitrile
CID 170799851
4-(3-fluoro-2-methylphenyl)but-3-enenitrile
CID 170799207
4-(3-chloro-2-fluorophenyl)but-3-enenitrile
CID 170799235
4-(2,4-dioxo-1H-3,1-benzoxazin-5-yl)but-3-enenitrile
CID 170800496
4-[2-(aminomethyl)phenyl]but-3-enenitrile
CID 170799386
4-(5-formyl-2-methylphenyl)but-3-enenitrile
CID 170799601

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-diformylphenyl)but-3-enenitrile?
The IUPAC name of 4-(2,6-diformylphenyl)but-3-enenitrile (CID 170799962) is 4-(2,6-diformylphenyl)but-3-enenitrile.
What is the SMILES notation for 4-(2,6-diformylphenyl)but-3-enenitrile?
The canonical SMILES for 4-(2,6-diformylphenyl)but-3-enenitrile is N#CCC=Cc1c(C=O)cccc1C=O.
What is the InChIKey of 4-(2,6-diformylphenyl)but-3-enenitrile?
The InChIKey is KIYXNLDIUXLODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO2/c13-7-2-1-6-12-10(8-14)4-3-5-11(12)9-15/h1,3-6,8-9H,2H2.
What are the key properties of 4-(2,6-diformylphenyl)but-3-enenitrile?
4-(2,6-diformylphenyl)but-3-enenitrile has a molecular weight of 199.21 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-diformylphenyl)but-3-enenitrile is sourced from PubChem (CID 170799962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).