3-(4-methyl-2,5-dioxo-3H-1,4-benzodiazepin-1-yl)propanoic acid

C13H14N2O4 — CID 10849046

IUPAC3-(4-methyl-2,5-dioxo-3H-1,4-benzodiazepin-1-yl)propanoic acid
SMILESCN1CC(=O)N(CCC(=O)O)c2ccccc2C1=O
InChIInChI=1S/C13H14N2O4/c1-14-8-11(16)15(7-6-12(17)18)10-5-3-2-4-9(10)13(14)19/h2-5H,6-8H2,1H3,(H,17,18)
InChIKeyRTCNRBNJCNETOE-UHFFFAOYSA-N
MW262.26 g/mol
LogP0.58
Rot. Bonds3

About 3-(4-methyl-2,5-dioxo-3H-1,4-benzodiazepin-1-yl)propanoic acid

3-(4-methyl-2,5-dioxo-3H-1,4-benzodiazepin-1-yl)propanoic acid (PubChem CID 10849046) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is 3-(4-methyl-2,5-dioxo-3H-1,4-benzodiazepin-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-methyl-2,5-dioxo-3H-1,4-benzodiazepin-1-yl)propanoic acid
PubChem CID10849046
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name3-(4-methyl-2,5-dioxo-3H-1,4-benzodiazepin-1-yl)propanoic acid
SMILESCN1CC(=O)N(CCC(=O)O)c2ccccc2C1=O
InChIInChI=1S/C13H14N2O4/c1-14-8-11(16)15(7-6-12(17)18)10-5-3-2-4-9(10)13(14)19/h2-5H,6-8H2,1H3,(H,17,18)
InChIKeyRTCNRBNJCNETOE-UHFFFAOYSA-N
XLogP0.58
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-2,5-dioxo-3H-1,4-benzodiazepin-1-yl)propanoic acid?
The IUPAC name of 3-(4-methyl-2,5-dioxo-3H-1,4-benzodiazepin-1-yl)propanoic acid (CID 10849046) is 3-(4-methyl-2,5-dioxo-3H-1,4-benzodiazepin-1-yl)propanoic acid.
What is the SMILES notation for 3-(4-methyl-2,5-dioxo-3H-1,4-benzodiazepin-1-yl)propanoic acid?
The canonical SMILES for 3-(4-methyl-2,5-dioxo-3H-1,4-benzodiazepin-1-yl)propanoic acid is CN1CC(=O)N(CCC(=O)O)c2ccccc2C1=O.
What is the InChIKey of 3-(4-methyl-2,5-dioxo-3H-1,4-benzodiazepin-1-yl)propanoic acid?
The InChIKey is RTCNRBNJCNETOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-14-8-11(16)15(7-6-12(17)18)10-5-3-2-4-9(10)13(14)19/h2-5H,6-8H2,1H3,(H,17,18).
What are the key properties of 3-(4-methyl-2,5-dioxo-3H-1,4-benzodiazepin-1-yl)propanoic acid?
3-(4-methyl-2,5-dioxo-3H-1,4-benzodiazepin-1-yl)propanoic acid has a molecular weight of 262.26 g/mol, XLogP of 0.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-2,5-dioxo-3H-1,4-benzodiazepin-1-yl)propanoic acid is sourced from PubChem (CID 10849046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).