2-(7-bromo-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetic acid

C12H13BrN2O3 — CID 57221280

IUPAC2-(7-bromo-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetic acid
SMILESCN1Cc2cc(Br)ccc2NC(CC(=O)O)C1=O
InChIInChI=1S/C12H13BrN2O3/c1-15-6-7-4-8(13)2-3-9(7)14-10(12(15)18)5-11(16)17/h2-4,10,14H,5-6H2,1H3,(H,16,17)
InChIKeyUKHFOXCPJKIADP-UHFFFAOYSA-N
MW313.15 g/mol
LogP1.68
Rot. Bonds2

About 2-(7-bromo-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetic acid

2-(7-bromo-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetic acid (PubChem CID 57221280) has the molecular formula C12H13BrN2O3 and a molecular weight of 313.15 g/mol. Its IUPAC name is 2-(7-bromo-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetic acid.

Molecular Properties

Compound Name2-(7-bromo-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetic acid
PubChem CID57221280
Molecular FormulaC12H13BrN2O3
Molecular Weight313.15 g/mol
Exact Mass312.01
IUPAC Name2-(7-bromo-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetic acid
SMILESCN1Cc2cc(Br)ccc2NC(CC(=O)O)C1=O
InChIInChI=1S/C12H13BrN2O3/c1-15-6-7-4-8(13)2-3-9(7)14-10(12(15)18)5-11(16)17/h2-4,10,14H,5-6H2,1H3,(H,16,17)
InChIKeyUKHFOXCPJKIADP-UHFFFAOYSA-N
XLogP1.68
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4,7-dimethyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetic acid
CID 54144587
2-(4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetic acid
CID 20616168
2-[4-methyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
CID 23297768
2-[7-[bis(2-piperidin-4-ylethyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
CID 19591958
2-[7-[1H-benzimidazol-2-yl(2-hydroxyethyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
CID 18378722
2-(carboxymethyl)-4-(2-cyclohexylethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxylic acid
CID 23297795
methyl 2-(6-bromo-1,2,3,4-tetrahydroquinolin-2-yl)acetate
CID 10401600
2-(6-chloro-4-methyl-3-oxo-1,2-dihydroquinoxalin-2-yl)acetic acid
CID 84635455
7-bromo-2,3,4,5-tetrahydrochrysene;2-(4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetic acid
CID 174409702
2-[(2S)-7-[6-aminohexyl(1H-benzimidazol-2-ylmethyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
CID 59061465
2-[4-methyl-7-[2-methyl-2-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylamino]propanoyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
CID 20616189
(2S)-6-bromo-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 97296326

Frequently Asked Questions

What is the IUPAC name of 2-(7-bromo-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetic acid?
The IUPAC name of 2-(7-bromo-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetic acid (CID 57221280) is 2-(7-bromo-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetic acid.
What is the SMILES notation for 2-(7-bromo-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetic acid?
The canonical SMILES for 2-(7-bromo-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetic acid is CN1Cc2cc(Br)ccc2NC(CC(=O)O)C1=O.
What is the InChIKey of 2-(7-bromo-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetic acid?
The InChIKey is UKHFOXCPJKIADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O3/c1-15-6-7-4-8(13)2-3-9(7)14-10(12(15)18)5-11(16)17/h2-4,10,14H,5-6H2,1H3,(H,16,17).
What are the key properties of 2-(7-bromo-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetic acid?
2-(7-bromo-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetic acid has a molecular weight of 313.15 g/mol, XLogP of 1.68, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetic acid is sourced from PubChem (CID 57221280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).