3-(3-aminophenyl)-6-cyclopropyl-1,3-diazinane-2,4-dione

C13H15N3O2 — CID 82003596

IUPAC3-(3-aminophenyl)-6-cyclopropyl-1,3-diazinane-2,4-dione
SMILESNc1cccc(N2C(=O)CC(C3CC3)NC2=O)c1
InChIInChI=1S/C13H15N3O2/c14-9-2-1-3-10(6-9)16-12(17)7-11(8-4-5-8)15-13(16)18/h1-3,6,8,11H,4-5,7,14H2,(H,15,18)
InChIKeyBVSRHIVZNUNTMQ-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.49
Rot. Bonds2

About 3-(3-aminophenyl)-6-cyclopropyl-1,3-diazinane-2,4-dione

3-(3-aminophenyl)-6-cyclopropyl-1,3-diazinane-2,4-dione (PubChem CID 82003596) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 3-(3-aminophenyl)-6-cyclopropyl-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name3-(3-aminophenyl)-6-cyclopropyl-1,3-diazinane-2,4-dione
PubChem CID82003596
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name3-(3-aminophenyl)-6-cyclopropyl-1,3-diazinane-2,4-dione
SMILESNc1cccc(N2C(=O)CC(C3CC3)NC2=O)c1
InChIInChI=1S/C13H15N3O2/c14-9-2-1-3-10(6-9)16-12(17)7-11(8-4-5-8)15-13(16)18/h1-3,6,8,11H,4-5,7,14H2,(H,15,18)
InChIKeyBVSRHIVZNUNTMQ-UHFFFAOYSA-N
XLogP1.49
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-aminophenyl)-6-cyclopropyl-1,3-diazinane-2,4-dione?
The IUPAC name of 3-(3-aminophenyl)-6-cyclopropyl-1,3-diazinane-2,4-dione (CID 82003596) is 3-(3-aminophenyl)-6-cyclopropyl-1,3-diazinane-2,4-dione.
What is the SMILES notation for 3-(3-aminophenyl)-6-cyclopropyl-1,3-diazinane-2,4-dione?
The canonical SMILES for 3-(3-aminophenyl)-6-cyclopropyl-1,3-diazinane-2,4-dione is Nc1cccc(N2C(=O)CC(C3CC3)NC2=O)c1.
What is the InChIKey of 3-(3-aminophenyl)-6-cyclopropyl-1,3-diazinane-2,4-dione?
The InChIKey is BVSRHIVZNUNTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c14-9-2-1-3-10(6-9)16-12(17)7-11(8-4-5-8)15-13(16)18/h1-3,6,8,11H,4-5,7,14H2,(H,15,18).
What are the key properties of 3-(3-aminophenyl)-6-cyclopropyl-1,3-diazinane-2,4-dione?
3-(3-aminophenyl)-6-cyclopropyl-1,3-diazinane-2,4-dione has a molecular weight of 245.28 g/mol, XLogP of 1.49, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminophenyl)-6-cyclopropyl-1,3-diazinane-2,4-dione is sourced from PubChem (CID 82003596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).