4-(1-methyl-3-oxoinden-2-yl)butanenitrile

C14H13NO — CID 122403587

IUPAC4-(1-methyl-3-oxoinden-2-yl)butanenitrile
SMILESCC1=C(CCCC#N)C(=O)c2ccccc21
InChIInChI=1S/C14H13NO/c1-10-11-6-2-3-8-13(11)14(16)12(10)7-4-5-9-15/h2-3,6,8H,4-5,7H2,1H3
InChIKeyXPGKPNIJUYOZAV-UHFFFAOYSA-N
MW211.26 g/mol
LogP3.35
Rot. Bonds3

About 4-(1-methyl-3-oxoinden-2-yl)butanenitrile

4-(1-methyl-3-oxoinden-2-yl)butanenitrile (PubChem CID 122403587) has the molecular formula C14H13NO and a molecular weight of 211.26 g/mol. Its IUPAC name is 4-(1-methyl-3-oxoinden-2-yl)butanenitrile.

Molecular Properties

Compound Name4-(1-methyl-3-oxoinden-2-yl)butanenitrile
PubChem CID122403587
Molecular FormulaC14H13NO
Molecular Weight211.26 g/mol
Exact Mass211.10
IUPAC Name4-(1-methyl-3-oxoinden-2-yl)butanenitrile
SMILESCC1=C(CCCC#N)C(=O)c2ccccc21
InChIInChI=1S/C14H13NO/c1-10-11-6-2-3-8-13(11)14(16)12(10)7-4-5-9-15/h2-3,6,8H,4-5,7H2,1H3
InChIKeyXPGKPNIJUYOZAV-UHFFFAOYSA-N
XLogP3.35
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 53.35
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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Frequently Asked Questions

What is the IUPAC name of 4-(1-methyl-3-oxoinden-2-yl)butanenitrile?
The IUPAC name of 4-(1-methyl-3-oxoinden-2-yl)butanenitrile (CID 122403587) is 4-(1-methyl-3-oxoinden-2-yl)butanenitrile.
What is the SMILES notation for 4-(1-methyl-3-oxoinden-2-yl)butanenitrile?
The canonical SMILES for 4-(1-methyl-3-oxoinden-2-yl)butanenitrile is CC1=C(CCCC#N)C(=O)c2ccccc21.
What is the InChIKey of 4-(1-methyl-3-oxoinden-2-yl)butanenitrile?
The InChIKey is XPGKPNIJUYOZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO/c1-10-11-6-2-3-8-13(11)14(16)12(10)7-4-5-9-15/h2-3,6,8H,4-5,7H2,1H3.
What are the key properties of 4-(1-methyl-3-oxoinden-2-yl)butanenitrile?
4-(1-methyl-3-oxoinden-2-yl)butanenitrile has a molecular weight of 211.26 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methyl-3-oxoinden-2-yl)butanenitrile is sourced from PubChem (CID 122403587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).