3-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-7-carboxylic acid

C11H12N2O3 — CID 82790802

IUPAC3-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-7-carboxylic acid
SMILESCC1CNc2cc(C(=O)O)ccc2NC1=O
InChIInChI=1S/C11H12N2O3/c1-6-5-12-9-4-7(11(15)16)2-3-8(9)13-10(6)14/h2-4,6,12H,5H2,1H3,(H,13,14)(H,15,16)
InChIKeyVBRYCSRYZSGIPJ-UHFFFAOYSA-N
MW220.23 g/mol
LogP1.38
Rot. Bonds1

About 3-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-7-carboxylic acid

3-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-7-carboxylic acid (PubChem CID 82790802) has the molecular formula C11H12N2O3 and a molecular weight of 220.23 g/mol. Its IUPAC name is 3-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-7-carboxylic acid.

Molecular Properties

Compound Name3-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-7-carboxylic acid
PubChem CID82790802
Molecular FormulaC11H12N2O3
Molecular Weight220.23 g/mol
Exact Mass220.08
IUPAC Name3-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-7-carboxylic acid
SMILESCC1CNc2cc(C(=O)O)ccc2NC1=O
InChIInChI=1S/C11H12N2O3/c1-6-5-12-9-4-7(11(15)16)2-3-8(9)13-10(6)14/h2-4,6,12H,5H2,1H3,(H,13,14)(H,15,16)
InChIKeyVBRYCSRYZSGIPJ-UHFFFAOYSA-N
XLogP1.38
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-7-carboxylate
CID 115098831
methyl 3-methyl-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepine-7-carboxylate
CID 115098763
(3S)-7-methoxy-3-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
CID 66651136
(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-8-carboxylic acid
CID 94976840
3,4-dimethyl-2,3-dihydro-1H-indole-6-carboxylic acid
CID 174563030
3-(methoxymethyl)-2-oxo-3,4-dihydro-1H-quinoxaline-6-carboxylic acid
CID 82790960
1-cyclopropyl-2-methyl-3,4-dihydro-2H-quinoxaline-6-carboxylic acid
CID 83840875
(10R,14S)-10-methyl-14-(methylamino)-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-4-carboxylic acid
CID 121249051
7-oxo-5,6,8,11-tetrahydrobenzo[b][1,4]benzodiazepine-3-carboxylic acid
CID 66980637
3,9-dioxo-5,7-dithia-2,10-diazabicyclo[9.4.0]pentadeca-1(11),12,14-triene-13-carboxylic acid
CID 135130797
(3R)-3-amino-1,2,3,4-tetrahydroquinoline-6-carboxylic acid
CID 131173194
2-hydroxy-3-oxo-4H-1,4-benzoxazine-7-carboxylic acid
CID 57367173

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-7-carboxylic acid?
The IUPAC name of 3-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-7-carboxylic acid (CID 82790802) is 3-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-7-carboxylic acid.
What is the SMILES notation for 3-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-7-carboxylic acid?
The canonical SMILES for 3-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-7-carboxylic acid is CC1CNc2cc(C(=O)O)ccc2NC1=O.
What is the InChIKey of 3-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-7-carboxylic acid?
The InChIKey is VBRYCSRYZSGIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3/c1-6-5-12-9-4-7(11(15)16)2-3-8(9)13-10(6)14/h2-4,6,12H,5H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 3-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-7-carboxylic acid?
3-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-7-carboxylic acid has a molecular weight of 220.23 g/mol, XLogP of 1.38, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-7-carboxylic acid is sourced from PubChem (CID 82790802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).