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

C11H10N2O4 — CID 6421458

IUPAC2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetic acid
SMILESO=C(O)CC1NC(=O)c2ccccc2NC1=O
InChIInChI=1S/C11H10N2O4/c14-9(15)5-8-11(17)12-7-4-2-1-3-6(7)10(16)13-8/h1-4,8H,5H2,(H,12,17)(H,13,16)(H,14,15)
InChIKeyPZADUWCGARVTQN-UHFFFAOYSA-N
MW234.21 g/mol
LogP0.21
Rot. Bonds2

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

2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetic acid (PubChem CID 6421458) has the molecular formula C11H10N2O4 and a molecular weight of 234.21 g/mol. Its IUPAC name is 2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetic acid.

Molecular Properties

Compound Name2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetic acid
PubChem CID6421458
Molecular FormulaC11H10N2O4
Molecular Weight234.21 g/mol
Exact Mass234.06
IUPAC Name2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetic acid
SMILESO=C(O)CC1NC(=O)c2ccccc2NC1=O
InChIInChI=1S/C11H10N2O4/c14-9(15)5-8-11(17)12-7-4-2-1-3-6(7)10(16)13-8/h1-4,8H,5H2,(H,12,17)(H,13,16)(H,14,15)
InChIKeyPZADUWCGARVTQN-UHFFFAOYSA-N
XLogP0.21
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetic acid?
The IUPAC name of 2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetic acid (CID 6421458) is 2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetic acid.
What is the SMILES notation for 2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetic acid?
The canonical SMILES for 2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetic acid is O=C(O)CC1NC(=O)c2ccccc2NC1=O.
What is the InChIKey of 2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetic acid?
The InChIKey is PZADUWCGARVTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O4/c14-9(15)5-8-11(17)12-7-4-2-1-3-6(7)10(16)13-8/h1-4,8H,5H2,(H,12,17)(H,13,16)(H,14,15).
What are the key properties of 2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetic acid?
2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetic acid has a molecular weight of 234.21 g/mol, XLogP of 0.21, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetic acid is sourced from PubChem (CID 6421458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).