4-amino-2-[5-(1,3-dioxolan-2-yl)pentyl]isoindole-1,3-dione;hydrochloride

C16H21ClN2O4 — CID 70296532

IUPAC4-amino-2-[5-(1,3-dioxolan-2-yl)pentyl]isoindole-1,3-dione;hydrochloride
SMILESCl.Nc1cccc2c1C(=O)N(CCCCCC1OCCO1)C2=O
InChIInChI=1S/C16H20N2O4.ClH/c17-12-6-4-5-11-14(12)16(20)18(15(11)19)8-3-1-2-7-13-21-9-10-22-13;/h4-6,13H,1-3,7-10,17H2;1H
InChIKeyBPGPCXWTQSYUCE-UHFFFAOYSA-N
MW340.81 g/mol
LogP2.22
Rot. Bonds6

About 4-amino-2-[5-(1,3-dioxolan-2-yl)pentyl]isoindole-1,3-dione;hydrochloride

4-amino-2-[5-(1,3-dioxolan-2-yl)pentyl]isoindole-1,3-dione;hydrochloride (PubChem CID 70296532) has the molecular formula C16H21ClN2O4 and a molecular weight of 340.81 g/mol. Its IUPAC name is 4-amino-2-[5-(1,3-dioxolan-2-yl)pentyl]isoindole-1,3-dione;hydrochloride.

Molecular Properties

Compound Name4-amino-2-[5-(1,3-dioxolan-2-yl)pentyl]isoindole-1,3-dione;hydrochloride
PubChem CID70296532
Molecular FormulaC16H21ClN2O4
Molecular Weight340.81 g/mol
Exact Mass340.12
IUPAC Name4-amino-2-[5-(1,3-dioxolan-2-yl)pentyl]isoindole-1,3-dione;hydrochloride
SMILESCl.Nc1cccc2c1C(=O)N(CCCCCC1OCCO1)C2=O
InChIInChI=1S/C16H20N2O4.ClH/c17-12-6-4-5-11-14(12)16(20)18(15(11)19)8-3-1-2-7-13-21-9-10-22-13;/h4-6,13H,1-3,7-10,17H2;1H
InChIKeyBPGPCXWTQSYUCE-UHFFFAOYSA-N
XLogP2.22
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[5-(1,3-dioxolan-2-yl)pentyl]isoindole-1,3-dione;hydrochloride?
The IUPAC name of 4-amino-2-[5-(1,3-dioxolan-2-yl)pentyl]isoindole-1,3-dione;hydrochloride (CID 70296532) is 4-amino-2-[5-(1,3-dioxolan-2-yl)pentyl]isoindole-1,3-dione;hydrochloride.
What is the SMILES notation for 4-amino-2-[5-(1,3-dioxolan-2-yl)pentyl]isoindole-1,3-dione;hydrochloride?
The canonical SMILES for 4-amino-2-[5-(1,3-dioxolan-2-yl)pentyl]isoindole-1,3-dione;hydrochloride is Cl.Nc1cccc2c1C(=O)N(CCCCCC1OCCO1)C2=O.
What is the InChIKey of 4-amino-2-[5-(1,3-dioxolan-2-yl)pentyl]isoindole-1,3-dione;hydrochloride?
The InChIKey is BPGPCXWTQSYUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4.ClH/c17-12-6-4-5-11-14(12)16(20)18(15(11)19)8-3-1-2-7-13-21-9-10-22-13;/h4-6,13H,1-3,7-10,17H2;1H.
What are the key properties of 4-amino-2-[5-(1,3-dioxolan-2-yl)pentyl]isoindole-1,3-dione;hydrochloride?
4-amino-2-[5-(1,3-dioxolan-2-yl)pentyl]isoindole-1,3-dione;hydrochloride has a molecular weight of 340.81 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[5-(1,3-dioxolan-2-yl)pentyl]isoindole-1,3-dione;hydrochloride is sourced from PubChem (CID 70296532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).