5-(heptylamino)-2-methylisoindole-1,3-dione

C16H22N2O2 — CID 14911571

IUPAC5-(heptylamino)-2-methylisoindole-1,3-dione
SMILESCCCCCCCNc1ccc2c(c1)C(=O)N(C)C2=O
InChIInChI=1S/C16H22N2O2/c1-3-4-5-6-7-10-17-12-8-9-13-14(11-12)16(20)18(2)15(13)19/h8-9,11,17H,3-7,10H2,1-2H3
InChIKeyJJQLRIQHVVDPSB-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.29
Rot. Bonds7

About 5-(heptylamino)-2-methylisoindole-1,3-dione

5-(heptylamino)-2-methylisoindole-1,3-dione (PubChem CID 14911571) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 5-(heptylamino)-2-methylisoindole-1,3-dione.

Molecular Properties

Compound Name5-(heptylamino)-2-methylisoindole-1,3-dione
PubChem CID14911571
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name5-(heptylamino)-2-methylisoindole-1,3-dione
SMILESCCCCCCCNc1ccc2c(c1)C(=O)N(C)C2=O
InChIInChI=1S/C16H22N2O2/c1-3-4-5-6-7-10-17-12-8-9-13-14(11-12)16(20)18(2)15(13)19/h8-9,11,17H,3-7,10H2,1-2H3
InChIKeyJJQLRIQHVVDPSB-UHFFFAOYSA-N
XLogP3.29
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(heptylamino)-2-methylisoindole-1,3-dione?
The IUPAC name of 5-(heptylamino)-2-methylisoindole-1,3-dione (CID 14911571) is 5-(heptylamino)-2-methylisoindole-1,3-dione.
What is the SMILES notation for 5-(heptylamino)-2-methylisoindole-1,3-dione?
The canonical SMILES for 5-(heptylamino)-2-methylisoindole-1,3-dione is CCCCCCCNc1ccc2c(c1)C(=O)N(C)C2=O.
What is the InChIKey of 5-(heptylamino)-2-methylisoindole-1,3-dione?
The InChIKey is JJQLRIQHVVDPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-3-4-5-6-7-10-17-12-8-9-13-14(11-12)16(20)18(2)15(13)19/h8-9,11,17H,3-7,10H2,1-2H3.
What are the key properties of 5-(heptylamino)-2-methylisoindole-1,3-dione?
5-(heptylamino)-2-methylisoindole-1,3-dione has a molecular weight of 274.36 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(heptylamino)-2-methylisoindole-1,3-dione is sourced from PubChem (CID 14911571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).