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

C12H14N2O3 — CID 20616168

IUPAC2-(4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetic acid
SMILESCN1Cc2ccccc2NC(CC(=O)O)C1=O
InChIInChI=1S/C12H14N2O3/c1-14-7-8-4-2-3-5-9(8)13-10(12(14)17)6-11(15)16/h2-5,10,13H,6-7H2,1H3,(H,15,16)
InChIKeyCLWDLBDPVUWYEW-UHFFFAOYSA-N
MW234.25 g/mol
LogP0.91
Rot. Bonds2

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

2-(4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetic acid (PubChem CID 20616168) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 2-(4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetic acid.

Molecular Properties

Compound Name2-(4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetic acid
PubChem CID20616168
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name2-(4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetic acid
SMILESCN1Cc2ccccc2NC(CC(=O)O)C1=O
InChIInChI=1S/C12H14N2O3/c1-14-7-8-4-2-3-5-9(8)13-10(12(14)17)6-11(15)16/h2-5,10,13H,6-7H2,1H3,(H,15,16)
InChIKeyCLWDLBDPVUWYEW-UHFFFAOYSA-N
XLogP0.91
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4,7-dimethyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetic acid
CID 54144587
2-(7-bromo-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetic acid
CID 57221280
2-(4-methyl-3-oxo-1,2-dihydroquinoxalin-2-yl)acetic acid
CID 22064901
2-[4-methyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
CID 23297768
(2S)-2,4-dimethyl-2,5-dihydro-1H-1,4-benzodiazepin-3-one
CID 58984785
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-[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-[4-methyl-7-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylcarbamoyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
CID 20871404
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
3-[(2R)-4-methyl-3,6-dioxopiperazin-2-yl]propanoic acid
CID 99868064

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetic acid?
The IUPAC name of 2-(4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetic acid (CID 20616168) is 2-(4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetic acid.
What is the SMILES notation for 2-(4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetic acid?
The canonical SMILES for 2-(4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetic acid is CN1Cc2ccccc2NC(CC(=O)O)C1=O.
What is the InChIKey of 2-(4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetic acid?
The InChIKey is CLWDLBDPVUWYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-14-7-8-4-2-3-5-9(8)13-10(12(14)17)6-11(15)16/h2-5,10,13H,6-7H2,1H3,(H,15,16).
What are the key properties of 2-(4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetic acid?
2-(4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetic acid has a molecular weight of 234.25 g/mol, XLogP of 0.91, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetic acid is sourced from PubChem (CID 20616168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).