6-methyl-1-propan-2-yl-3H-1,4-benzodiazepin-2-one

C13H16N2O — CID 19078788

IUPAC6-methyl-1-propan-2-yl-3H-1,4-benzodiazepin-2-one
SMILESCc1cccc2c1C=NCC(=O)N2C(C)C
InChIInChI=1S/C13H16N2O/c1-9(2)15-12-6-4-5-10(3)11(12)7-14-8-13(15)16/h4-7,9H,8H2,1-3H3
InChIKeyOQOCWRCPORRURO-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.17
Rot. Bonds1

About 6-methyl-1-propan-2-yl-3H-1,4-benzodiazepin-2-one

6-methyl-1-propan-2-yl-3H-1,4-benzodiazepin-2-one (PubChem CID 19078788) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 6-methyl-1-propan-2-yl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name6-methyl-1-propan-2-yl-3H-1,4-benzodiazepin-2-one
PubChem CID19078788
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name6-methyl-1-propan-2-yl-3H-1,4-benzodiazepin-2-one
SMILESCc1cccc2c1C=NCC(=O)N2C(C)C
InChIInChI=1S/C13H16N2O/c1-9(2)15-12-6-4-5-10(3)11(12)7-14-8-13(15)16/h4-7,9H,8H2,1-3H3
InChIKeyOQOCWRCPORRURO-UHFFFAOYSA-N
XLogP2.17
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-propan-2-yl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 6-methyl-1-propan-2-yl-3H-1,4-benzodiazepin-2-one (CID 19078788) is 6-methyl-1-propan-2-yl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 6-methyl-1-propan-2-yl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 6-methyl-1-propan-2-yl-3H-1,4-benzodiazepin-2-one is Cc1cccc2c1C=NCC(=O)N2C(C)C.
What is the InChIKey of 6-methyl-1-propan-2-yl-3H-1,4-benzodiazepin-2-one?
The InChIKey is OQOCWRCPORRURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-9(2)15-12-6-4-5-10(3)11(12)7-14-8-13(15)16/h4-7,9H,8H2,1-3H3.
What are the key properties of 6-methyl-1-propan-2-yl-3H-1,4-benzodiazepin-2-one?
6-methyl-1-propan-2-yl-3H-1,4-benzodiazepin-2-one has a molecular weight of 216.28 g/mol, XLogP of 2.17, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-propan-2-yl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 19078788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).