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

C11H11ClN2O3 — CID 84635462

IUPAC2-(6-chloro-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)acetic acid
SMILESO=C(O)CN1CCC(=O)Nc2cccc(Cl)c21
InChIInChI=1S/C11H11ClN2O3/c12-7-2-1-3-8-11(7)14(6-10(16)17)5-4-9(15)13-8/h1-3H,4-6H2,(H,13,15)(H,16,17)
InChIKeyMJPATYLDQDIJIL-UHFFFAOYSA-N
MW254.67 g/mol
LogP1.57
Rot. Bonds2

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

2-(6-chloro-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)acetic acid (PubChem CID 84635462) has the molecular formula C11H11ClN2O3 and a molecular weight of 254.67 g/mol. Its IUPAC name is 2-(6-chloro-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)acetic acid.

Molecular Properties

Compound Name2-(6-chloro-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)acetic acid
PubChem CID84635462
Molecular FormulaC11H11ClN2O3
Molecular Weight254.67 g/mol
Exact Mass254.05
IUPAC Name2-(6-chloro-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)acetic acid
SMILESO=C(O)CN1CCC(=O)Nc2cccc(Cl)c21
InChIInChI=1S/C11H11ClN2O3/c12-7-2-1-3-8-11(7)14(6-10(16)17)5-4-9(15)13-8/h1-3H,4-6H2,(H,13,15)(H,16,17)
InChIKeyMJPATYLDQDIJIL-UHFFFAOYSA-N
XLogP1.57
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.67
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(carboxymethyl)-2-oxo-1,3-dihydroquinoxaline-5-carboxylic acid
CID 112577479
3-(7-chloro-6-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)propanoic acid
CID 84643022
2-(7-chloro-6-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-1-yl)acetic acid
CID 84641017
2-(6-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-1-yl)acetic acid
CID 84629084
2-oxo-5-phenyl-3,4-dihydro-1H-1,5-benzodiazepine-6-carboxylic acid
CID 115933758
4-acetyl-5-chloro-1,3-dihydroquinoxalin-2-one
CID 124908890
2-(10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl)acetic acid
CID 59257860
5-(2-aminoethyl)-6-ethyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 84627546
5-(2-aminoacetyl)-6-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 84627467
2-[5,11-bis(carboxymethyl)-3,13-dioxo-2,5,8,11,14-pentazabicyclo[13.4.0]nonadeca-1(19),15,17-trien-8-yl]acetic acid
CID 102522219
2-(7-chloro-3-oxo-1H-isoindol-2-yl)acetic acid
CID 115035224
(3aS)-9-chloro-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one
CID 124511746

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)acetic acid?
The IUPAC name of 2-(6-chloro-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)acetic acid (CID 84635462) is 2-(6-chloro-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)acetic acid.
What is the SMILES notation for 2-(6-chloro-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)acetic acid?
The canonical SMILES for 2-(6-chloro-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)acetic acid is O=C(O)CN1CCC(=O)Nc2cccc(Cl)c21.
What is the InChIKey of 2-(6-chloro-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)acetic acid?
The InChIKey is MJPATYLDQDIJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O3/c12-7-2-1-3-8-11(7)14(6-10(16)17)5-4-9(15)13-8/h1-3H,4-6H2,(H,13,15)(H,16,17).
What are the key properties of 2-(6-chloro-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)acetic acid?
2-(6-chloro-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)acetic acid has a molecular weight of 254.67 g/mol, XLogP of 1.57, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)acetic acid is sourced from PubChem (CID 84635462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).