9-chloro-3-propan-2-yl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

C12H13ClN2O2 — CID 170859703

IUPAC9-chloro-3-propan-2-yl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
SMILESCC(C)C1NC(=O)c2cccc(Cl)c2NC1=O
InChIInChI=1S/C12H13ClN2O2/c1-6(2)9-12(17)15-10-7(11(16)14-9)4-3-5-8(10)13/h3-6,9H,1-2H3,(H,14,16)(H,15,17)
InChIKeyWETLVGOKCXFYPI-UHFFFAOYSA-N
MW252.70 g/mol
LogP2.05
Rot. Bonds1

About 9-chloro-3-propan-2-yl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

9-chloro-3-propan-2-yl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione (PubChem CID 170859703) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is 9-chloro-3-propan-2-yl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione.

Molecular Properties

Compound Name9-chloro-3-propan-2-yl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
PubChem CID170859703
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Name9-chloro-3-propan-2-yl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
SMILESCC(C)C1NC(=O)c2cccc(Cl)c2NC1=O
InChIInChI=1S/C12H13ClN2O2/c1-6(2)9-12(17)15-10-7(11(16)14-9)4-3-5-8(10)13/h3-6,9H,1-2H3,(H,14,16)(H,15,17)
InChIKeyWETLVGOKCXFYPI-UHFFFAOYSA-N
XLogP2.05
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-3-propan-2-yl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
The IUPAC name of 9-chloro-3-propan-2-yl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione (CID 170859703) is 9-chloro-3-propan-2-yl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione.
What is the SMILES notation for 9-chloro-3-propan-2-yl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
The canonical SMILES for 9-chloro-3-propan-2-yl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione is CC(C)C1NC(=O)c2cccc(Cl)c2NC1=O.
What is the InChIKey of 9-chloro-3-propan-2-yl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
The InChIKey is WETLVGOKCXFYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2/c1-6(2)9-12(17)15-10-7(11(16)14-9)4-3-5-8(10)13/h3-6,9H,1-2H3,(H,14,16)(H,15,17).
What are the key properties of 9-chloro-3-propan-2-yl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
9-chloro-3-propan-2-yl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione has a molecular weight of 252.70 g/mol, XLogP of 2.05, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-3-propan-2-yl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 170859703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).