8-bromo-3-methyl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one

C10H11BrN2O — CID 70654802

IUPAC8-bromo-3-methyl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
SMILESCC1CNc2cc(Br)ccc2C(=O)N1
InChIInChI=1S/C10H11BrN2O/c1-6-5-12-9-4-7(11)2-3-8(9)10(14)13-6/h2-4,6,12H,5H2,1H3,(H,13,14)
InChIKeyKLCNNGBQUNUWHH-UHFFFAOYSA-N
MW255.11 g/mol
LogP1.99
Rot. Bonds

About 8-bromo-3-methyl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one

8-bromo-3-methyl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one (PubChem CID 70654802) has the molecular formula C10H11BrN2O and a molecular weight of 255.11 g/mol. Its IUPAC name is 8-bromo-3-methyl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one.

Molecular Properties

Compound Name8-bromo-3-methyl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
PubChem CID70654802
Molecular FormulaC10H11BrN2O
Molecular Weight255.11 g/mol
Exact Mass254.01
IUPAC Name8-bromo-3-methyl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
SMILESCC1CNc2cc(Br)ccc2C(=O)N1
InChIInChI=1S/C10H11BrN2O/c1-6-5-12-9-4-7(11)2-3-8(9)10(14)13-6/h2-4,6,12H,5H2,1H3,(H,13,14)
InChIKeyKLCNNGBQUNUWHH-UHFFFAOYSA-N
XLogP1.99
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.11
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-3-methyl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one?
The IUPAC name of 8-bromo-3-methyl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one (CID 70654802) is 8-bromo-3-methyl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one.
What is the SMILES notation for 8-bromo-3-methyl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one?
The canonical SMILES for 8-bromo-3-methyl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one is CC1CNc2cc(Br)ccc2C(=O)N1.
What is the InChIKey of 8-bromo-3-methyl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one?
The InChIKey is KLCNNGBQUNUWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN2O/c1-6-5-12-9-4-7(11)2-3-8(9)10(14)13-6/h2-4,6,12H,5H2,1H3,(H,13,14).
What are the key properties of 8-bromo-3-methyl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one?
8-bromo-3-methyl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one has a molecular weight of 255.11 g/mol, XLogP of 1.99, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3-methyl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one is sourced from PubChem (CID 70654802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).