2-chloro-9,9-dimethyl-5,6a,7,8-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione

C14H15ClN2O2 — CID 19917714

IUPAC2-chloro-9,9-dimethyl-5,6a,7,8-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
SMILESCC1(C)CCC2C(=O)Nc3ccc(Cl)cc3C(=O)N21
InChIInChI=1S/C14H15ClN2O2/c1-14(2)6-5-11-12(18)16-10-4-3-8(15)7-9(10)13(19)17(11)14/h3-4,7,11H,5-6H2,1-2H3,(H,16,18)
InChIKeyOGDWMLQSUPSTNW-UHFFFAOYSA-N
MW278.74 g/mol
LogP2.68
Rot. Bonds

About 2-chloro-9,9-dimethyl-5,6a,7,8-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione

2-chloro-9,9-dimethyl-5,6a,7,8-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (PubChem CID 19917714) has the molecular formula C14H15ClN2O2 and a molecular weight of 278.74 g/mol. Its IUPAC name is 2-chloro-9,9-dimethyl-5,6a,7,8-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione.

Molecular Properties

Compound Name2-chloro-9,9-dimethyl-5,6a,7,8-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
PubChem CID19917714
Molecular FormulaC14H15ClN2O2
Molecular Weight278.74 g/mol
Exact Mass278.08
IUPAC Name2-chloro-9,9-dimethyl-5,6a,7,8-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
SMILESCC1(C)CCC2C(=O)Nc3ccc(Cl)cc3C(=O)N21
InChIInChI=1S/C14H15ClN2O2/c1-14(2)6-5-11-12(18)16-10-4-3-8(15)7-9(10)13(19)17(11)14/h3-4,7,11H,5-6H2,1-2H3,(H,16,18)
InChIKeyOGDWMLQSUPSTNW-UHFFFAOYSA-N
XLogP2.68
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-9,9-dimethyl-5,6a,7,8-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The IUPAC name of 2-chloro-9,9-dimethyl-5,6a,7,8-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (CID 19917714) is 2-chloro-9,9-dimethyl-5,6a,7,8-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione.
What is the SMILES notation for 2-chloro-9,9-dimethyl-5,6a,7,8-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The canonical SMILES for 2-chloro-9,9-dimethyl-5,6a,7,8-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is CC1(C)CCC2C(=O)Nc3ccc(Cl)cc3C(=O)N21.
What is the InChIKey of 2-chloro-9,9-dimethyl-5,6a,7,8-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The InChIKey is OGDWMLQSUPSTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2/c1-14(2)6-5-11-12(18)16-10-4-3-8(15)7-9(10)13(19)17(11)14/h3-4,7,11H,5-6H2,1-2H3,(H,16,18).
What are the key properties of 2-chloro-9,9-dimethyl-5,6a,7,8-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
2-chloro-9,9-dimethyl-5,6a,7,8-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione has a molecular weight of 278.74 g/mol, XLogP of 2.68, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-9,9-dimethyl-5,6a,7,8-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is sourced from PubChem (CID 19917714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).