1-(3-chloro-4-methylphenyl)-3-cyclopropyl-1,4-diazepane-2,5-dione

C15H17ClN2O2 — CID 64961674

IUPAC1-(3-chloro-4-methylphenyl)-3-cyclopropyl-1,4-diazepane-2,5-dione
SMILESCc1ccc(N2CCC(=O)NC(C3CC3)C2=O)cc1Cl
InChIInChI=1S/C15H17ClN2O2/c1-9-2-5-11(8-12(9)16)18-7-6-13(19)17-14(15(18)20)10-3-4-10/h2,5,8,10,14H,3-4,6-7H2,1H3,(H,17,19)
InChIKeyVXVIBTZIFPHFRG-UHFFFAOYSA-N
MW292.77 g/mol
LogP2.28
Rot. Bonds2

About 1-(3-chloro-4-methylphenyl)-3-cyclopropyl-1,4-diazepane-2,5-dione

1-(3-chloro-4-methylphenyl)-3-cyclopropyl-1,4-diazepane-2,5-dione (PubChem CID 64961674) has the molecular formula C15H17ClN2O2 and a molecular weight of 292.77 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-cyclopropyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-cyclopropyl-1,4-diazepane-2,5-dione
PubChem CID64961674
Molecular FormulaC15H17ClN2O2
Molecular Weight292.77 g/mol
Exact Mass292.10
IUPAC Name1-(3-chloro-4-methylphenyl)-3-cyclopropyl-1,4-diazepane-2,5-dione
SMILESCc1ccc(N2CCC(=O)NC(C3CC3)C2=O)cc1Cl
InChIInChI=1S/C15H17ClN2O2/c1-9-2-5-11(8-12(9)16)18-7-6-13(19)17-14(15(18)20)10-3-4-10/h2,5,8,10,14H,3-4,6-7H2,1H3,(H,17,19)
InChIKeyVXVIBTZIFPHFRG-UHFFFAOYSA-N
XLogP2.28
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.77
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-cyclopropyl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-cyclopropyl-1,4-diazepane-2,5-dione (CID 64961674) is 1-(3-chloro-4-methylphenyl)-3-cyclopropyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-cyclopropyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-cyclopropyl-1,4-diazepane-2,5-dione is Cc1ccc(N2CCC(=O)NC(C3CC3)C2=O)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-cyclopropyl-1,4-diazepane-2,5-dione?
The InChIKey is VXVIBTZIFPHFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O2/c1-9-2-5-11(8-12(9)16)18-7-6-13(19)17-14(15(18)20)10-3-4-10/h2,5,8,10,14H,3-4,6-7H2,1H3,(H,17,19).
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-cyclopropyl-1,4-diazepane-2,5-dione?
1-(3-chloro-4-methylphenyl)-3-cyclopropyl-1,4-diazepane-2,5-dione has a molecular weight of 292.77 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-cyclopropyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64961674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).