2-(6-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl)acetic acid

C12H13BrN2O3 — CID 84645462

IUPAC2-(6-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl)acetic acid
SMILESCN1C(=O)CCN(CC(=O)O)c2cccc(Br)c21
InChIInChI=1S/C12H13BrN2O3/c1-14-10(16)5-6-15(7-11(17)18)9-4-2-3-8(13)12(9)14/h2-4H,5-7H2,1H3,(H,17,18)
InChIKeyPMVAGGQEEYKYMK-UHFFFAOYSA-N
MW313.15 g/mol
LogP1.71
Rot. Bonds2

About 2-(6-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl)acetic acid

2-(6-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl)acetic acid (PubChem CID 84645462) has the molecular formula C12H13BrN2O3 and a molecular weight of 313.15 g/mol. Its IUPAC name is 2-(6-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl)acetic acid.

Molecular Properties

Compound Name2-(6-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl)acetic acid
PubChem CID84645462
Molecular FormulaC12H13BrN2O3
Molecular Weight313.15 g/mol
Exact Mass312.01
IUPAC Name2-(6-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl)acetic acid
SMILESCN1C(=O)CCN(CC(=O)O)c2cccc(Br)c21
InChIInChI=1S/C12H13BrN2O3/c1-14-10(16)5-6-15(7-11(17)18)9-4-2-3-8(13)12(9)14/h2-4H,5-7H2,1H3,(H,17,18)
InChIKeyPMVAGGQEEYKYMK-UHFFFAOYSA-N
XLogP1.71
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl)acetic acid?
The IUPAC name of 2-(6-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl)acetic acid (CID 84645462) is 2-(6-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl)acetic acid.
What is the SMILES notation for 2-(6-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl)acetic acid?
The canonical SMILES for 2-(6-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl)acetic acid is CN1C(=O)CCN(CC(=O)O)c2cccc(Br)c21.
What is the InChIKey of 2-(6-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl)acetic acid?
The InChIKey is PMVAGGQEEYKYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O3/c1-14-10(16)5-6-15(7-11(17)18)9-4-2-3-8(13)12(9)14/h2-4H,5-7H2,1H3,(H,17,18).
What are the key properties of 2-(6-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl)acetic acid?
2-(6-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl)acetic acid has a molecular weight of 313.15 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl)acetic acid is sourced from PubChem (CID 84645462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).