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

C12H14N2O3 — CID 119994276

IUPAC2-(3-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)acetic acid
SMILESCC1CN(CC(=O)O)c2ccccc2NC1=O
InChIInChI=1S/C12H14N2O3/c1-8-6-14(7-11(15)16)10-5-3-2-4-9(10)13-12(8)17/h2-5,8H,6-7H2,1H3,(H,13,17)(H,15,16)
InChIKeyWRNHHBZGQDEVOW-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.17
Rot. Bonds2

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

2-(3-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)acetic acid (PubChem CID 119994276) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 2-(3-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)acetic acid.

Molecular Properties

Compound Name2-(3-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)acetic acid
PubChem CID119994276
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name2-(3-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)acetic acid
SMILESCC1CN(CC(=O)O)c2ccccc2NC1=O
InChIInChI=1S/C12H14N2O3/c1-8-6-14(7-11(15)16)10-5-3-2-4-9(10)13-12(8)17/h2-5,8H,6-7H2,1H3,(H,13,17)(H,15,16)
InChIKeyWRNHHBZGQDEVOW-UHFFFAOYSA-N
XLogP1.17
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 ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1H-1,5-Benzodiazepin-2-one, 2,3,4,5-tetrahydro-4-methyl-
CID 19868
2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one
CID 223771
3-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
CID 3152392
(4r)-4-Methyl-1,3,4,5-tetrahydro-2h-1,5-benzodiazepin-2-one
CID 735747
(2-Methyl-4-oxo-2,3,4,5-tetrahydrobenzo[b][1,4]diazepin-1-yl)acetic acid, ethyl ester
CID 3877893
5-Acetyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one
CID 738777
1H-1,5-Benzodiazepine-1-carboxaldehyde, 2,3,4,5-tetrahydro-3-methyl-4-oxo-
CID 59833
2H-1,5-Benzodiazepin-2-one, 1,3,4,5-tetrahydro-5-acetyl-1-(2-propenyl)-
CID 702392
2H-1,5-Benzodiazepin-2-one, 1,3,4,5-tetrahydro-5-acetyl-1-ethyl-
CID 777855
Methyl 4-hydroxy-2-methyl-2,3-dihydro-1H-1,5-benzodiazepine-1-carboxylate
CID 3645388
2H-1,5-Benzodiazepin-2-one, 1,3,4,5-tetrahydro-1,3,5-trimethyl-
CID 2824989
2H-1,5-Benzodiazepin-2-one, 1,3,4,5-tetrahydro-1-ethyl-
CID 3078200

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)acetic acid?
The IUPAC name of 2-(3-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)acetic acid (CID 119994276) is 2-(3-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)acetic acid.
What is the SMILES notation for 2-(3-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)acetic acid?
The canonical SMILES for 2-(3-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)acetic acid is CC1CN(CC(=O)O)c2ccccc2NC1=O.
What is the InChIKey of 2-(3-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)acetic acid?
The InChIKey is WRNHHBZGQDEVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-8-6-14(7-11(15)16)10-5-3-2-4-9(10)13-12(8)17/h2-5,8H,6-7H2,1H3,(H,13,17)(H,15,16).
What are the key properties of 2-(3-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)acetic acid?
2-(3-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)acetic acid has a molecular weight of 234.25 g/mol, XLogP of 1.17, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)acetic acid is sourced from PubChem (CID 119994276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).