1-methyl-5-propan-2-yl-1,3,5-benzotriazepine-2,4-dione

C12H15N3O2 — CID 141365224

IUPAC1-methyl-5-propan-2-yl-1,3,5-benzotriazepine-2,4-dione
SMILESCC(C)N1C(=O)NC(=O)N(C)c2ccccc21
InChIInChI=1S/C12H15N3O2/c1-8(2)15-10-7-5-4-6-9(10)14(3)11(16)13-12(15)17/h4-8H,1-3H3,(H,13,16,17)
InChIKeyKICLDQUDXABQQS-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.18
Rot. Bonds1

About 1-methyl-5-propan-2-yl-1,3,5-benzotriazepine-2,4-dione

1-methyl-5-propan-2-yl-1,3,5-benzotriazepine-2,4-dione (PubChem CID 141365224) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 1-methyl-5-propan-2-yl-1,3,5-benzotriazepine-2,4-dione.

Molecular Properties

Compound Name1-methyl-5-propan-2-yl-1,3,5-benzotriazepine-2,4-dione
PubChem CID141365224
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name1-methyl-5-propan-2-yl-1,3,5-benzotriazepine-2,4-dione
SMILESCC(C)N1C(=O)NC(=O)N(C)c2ccccc21
InChIInChI=1S/C12H15N3O2/c1-8(2)15-10-7-5-4-6-9(10)14(3)11(16)13-12(15)17/h4-8H,1-3H3,(H,13,16,17)
InChIKeyKICLDQUDXABQQS-UHFFFAOYSA-N
XLogP2.18
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-propan-2-yl-1,3,5-benzotriazepine-2,4-dione?
The IUPAC name of 1-methyl-5-propan-2-yl-1,3,5-benzotriazepine-2,4-dione (CID 141365224) is 1-methyl-5-propan-2-yl-1,3,5-benzotriazepine-2,4-dione.
What is the SMILES notation for 1-methyl-5-propan-2-yl-1,3,5-benzotriazepine-2,4-dione?
The canonical SMILES for 1-methyl-5-propan-2-yl-1,3,5-benzotriazepine-2,4-dione is CC(C)N1C(=O)NC(=O)N(C)c2ccccc21.
What is the InChIKey of 1-methyl-5-propan-2-yl-1,3,5-benzotriazepine-2,4-dione?
The InChIKey is KICLDQUDXABQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-8(2)15-10-7-5-4-6-9(10)14(3)11(16)13-12(15)17/h4-8H,1-3H3,(H,13,16,17).
What are the key properties of 1-methyl-5-propan-2-yl-1,3,5-benzotriazepine-2,4-dione?
1-methyl-5-propan-2-yl-1,3,5-benzotriazepine-2,4-dione has a molecular weight of 233.27 g/mol, XLogP of 2.18, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-propan-2-yl-1,3,5-benzotriazepine-2,4-dione is sourced from PubChem (CID 141365224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).