5-(7-methyl-2,3-dioxoindol-1-yl)pentanenitrile

C14H14N2O2 — CID 54965736

IUPAC5-(7-methyl-2,3-dioxoindol-1-yl)pentanenitrile
SMILESCc1cccc2c1N(CCCCC#N)C(=O)C2=O
InChIInChI=1S/C14H14N2O2/c1-10-6-5-7-11-12(10)16(14(18)13(11)17)9-4-2-3-8-15/h5-7H,2-4,9H2,1H3
InChIKeyIYEXDZSNLHAUKT-UHFFFAOYSA-N
MW242.28 g/mol
LogP2.22
Rot. Bonds4

About 5-(7-methyl-2,3-dioxoindol-1-yl)pentanenitrile

5-(7-methyl-2,3-dioxoindol-1-yl)pentanenitrile (PubChem CID 54965736) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is 5-(7-methyl-2,3-dioxoindol-1-yl)pentanenitrile.

Molecular Properties

Compound Name5-(7-methyl-2,3-dioxoindol-1-yl)pentanenitrile
PubChem CID54965736
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC Name5-(7-methyl-2,3-dioxoindol-1-yl)pentanenitrile
SMILESCc1cccc2c1N(CCCCC#N)C(=O)C2=O
InChIInChI=1S/C14H14N2O2/c1-10-6-5-7-11-12(10)16(14(18)13(11)17)9-4-2-3-8-15/h5-7H,2-4,9H2,1H3
InChIKeyIYEXDZSNLHAUKT-UHFFFAOYSA-N
XLogP2.22
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(7-methyl-2,3-dioxoindol-1-yl)pentanenitrile?
The IUPAC name of 5-(7-methyl-2,3-dioxoindol-1-yl)pentanenitrile (CID 54965736) is 5-(7-methyl-2,3-dioxoindol-1-yl)pentanenitrile.
What is the SMILES notation for 5-(7-methyl-2,3-dioxoindol-1-yl)pentanenitrile?
The canonical SMILES for 5-(7-methyl-2,3-dioxoindol-1-yl)pentanenitrile is Cc1cccc2c1N(CCCCC#N)C(=O)C2=O.
What is the InChIKey of 5-(7-methyl-2,3-dioxoindol-1-yl)pentanenitrile?
The InChIKey is IYEXDZSNLHAUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2/c1-10-6-5-7-11-12(10)16(14(18)13(11)17)9-4-2-3-8-15/h5-7H,2-4,9H2,1H3.
What are the key properties of 5-(7-methyl-2,3-dioxoindol-1-yl)pentanenitrile?
5-(7-methyl-2,3-dioxoindol-1-yl)pentanenitrile has a molecular weight of 242.28 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-methyl-2,3-dioxoindol-1-yl)pentanenitrile is sourced from PubChem (CID 54965736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).