(2R)-2-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one

C10H12N2O — CID 735747

IUPAC(2R)-2-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
SMILESC[C@@H]1CC(=O)Nc2ccccc2N1
InChIInChI=1S/C10H12N2O/c1-7-6-10(13)12-9-5-3-2-4-8(9)11-7/h2-5,7,11H,6H2,1H3,(H,12,13)/t7-/m1/s1
InChIKeyBBPWQLMHOSRDMA-SSDOTTSWSA-N
MW176.22 g/mol
LogP1.83
Rot. Bonds

About (2R)-2-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one

(2R)-2-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one (PubChem CID 735747) has the molecular formula C10H12N2O and a molecular weight of 176.22 g/mol. Its IUPAC name is (2R)-2-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one.

Molecular Properties

Compound Name(2R)-2-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
PubChem CID735747
Molecular FormulaC10H12N2O
Molecular Weight176.22 g/mol
Exact Mass176.09
IUPAC Name(2R)-2-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
SMILESC[C@@H]1CC(=O)Nc2ccccc2N1
InChIInChI=1S/C10H12N2O/c1-7-6-10(13)12-9-5-3-2-4-8(9)11-7/h2-5,7,11H,6H2,1H3,(H,12,13)/t7-/m1/s1
InChIKeyBBPWQLMHOSRDMA-SSDOTTSWSA-N
XLogP1.83
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
The IUPAC name of (2R)-2-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one (CID 735747) is (2R)-2-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one.
What is the SMILES notation for (2R)-2-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
The canonical SMILES for (2R)-2-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one is C[C@@H]1CC(=O)Nc2ccccc2N1.
What is the InChIKey of (2R)-2-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
The InChIKey is BBPWQLMHOSRDMA-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H12N2O/c1-7-6-10(13)12-9-5-3-2-4-8(9)11-7/h2-5,7,11H,6H2,1H3,(H,12,13)/t7-/m1/s1.
What are the key properties of (2R)-2-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
(2R)-2-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one has a molecular weight of 176.22 g/mol, XLogP of 1.83, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one is sourced from PubChem (CID 735747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).