3-(2-iodophenyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione

C14H15IN2O2 — CID 156590053

IUPAC3-(2-iodophenyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
SMILESO=C1NC2CCCCC2C(=O)N1c1ccccc1I
InChIInChI=1S/C14H15IN2O2/c15-10-6-2-4-8-12(10)17-13(18)9-5-1-3-7-11(9)16-14(17)19/h2,4,6,8-9,11H,1,3,5,7H2,(H,16,19)
InChIKeyDJZJZGNGRICQNY-UHFFFAOYSA-N
MW370.19 g/mol
LogP2.91
Rot. Bonds1

About 3-(2-iodophenyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione

3-(2-iodophenyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione (PubChem CID 156590053) has the molecular formula C14H15IN2O2 and a molecular weight of 370.19 g/mol. Its IUPAC name is 3-(2-iodophenyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-(2-iodophenyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
PubChem CID156590053
Molecular FormulaC14H15IN2O2
Molecular Weight370.19 g/mol
Exact Mass370.02
IUPAC Name3-(2-iodophenyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
SMILESO=C1NC2CCCCC2C(=O)N1c1ccccc1I
InChIInChI=1S/C14H15IN2O2/c15-10-6-2-4-8-12(10)17-13(18)9-5-1-3-7-11(9)16-14(17)19/h2,4,6,8-9,11H,1,3,5,7H2,(H,16,19)
InChIKeyDJZJZGNGRICQNY-UHFFFAOYSA-N
XLogP2.91
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.19
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-iodophenyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The IUPAC name of 3-(2-iodophenyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione (CID 156590053) is 3-(2-iodophenyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-(2-iodophenyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-(2-iodophenyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione is O=C1NC2CCCCC2C(=O)N1c1ccccc1I.
What is the InChIKey of 3-(2-iodophenyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The InChIKey is DJZJZGNGRICQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15IN2O2/c15-10-6-2-4-8-12(10)17-13(18)9-5-1-3-7-11(9)16-14(17)19/h2,4,6,8-9,11H,1,3,5,7H2,(H,16,19).
What are the key properties of 3-(2-iodophenyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
3-(2-iodophenyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione has a molecular weight of 370.19 g/mol, XLogP of 2.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-iodophenyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione is sourced from PubChem (CID 156590053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).