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

C11H14N2O2 — CID 83820018

IUPAC5-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-7-carboxylic acid
SMILESCN1CCCNc2ccc(C(=O)O)cc21
InChIInChI=1S/C11H14N2O2/c1-13-6-2-5-12-9-4-3-8(11(14)15)7-10(9)13/h3-4,7,12H,2,5-6H2,1H3,(H,14,15)
InChIKeyWDVHPAMOTFZOBN-UHFFFAOYSA-N
MW206.25 g/mol
LogP1.64
Rot. Bonds1

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

5-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-7-carboxylic acid (PubChem CID 83820018) has the molecular formula C11H14N2O2 and a molecular weight of 206.25 g/mol. Its IUPAC name is 5-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-7-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-7-carboxylic acid
PubChem CID83820018
Molecular FormulaC11H14N2O2
Molecular Weight206.25 g/mol
Exact Mass206.11
IUPAC Name5-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-7-carboxylic acid
SMILESCN1CCCNc2ccc(C(=O)O)cc21
InChIInChI=1S/C11H14N2O2/c1-13-6-2-5-12-9-4-3-8(11(14)15)7-10(9)13/h3-4,7,12H,2,5-6H2,1H3,(H,14,15)
InChIKeyWDVHPAMOTFZOBN-UHFFFAOYSA-N
XLogP1.64
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.25
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-methyl-2,3,4,5-tetrahydro-1,5-benzodiazepin-7-yl)ethanone
CID 83832569
4-tert-butyl-2,3-dihydro-1H-quinoxaline-6-carboxylic acid
CID 117006556
5-methylspiro[2,4-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]-7-carboxylic acid
CID 115100009
5-methyl-2-oxospiro[1,4-dihydro-1,5-benzodiazepine-3,1'-cyclobutane]-7-carboxylic acid
CID 115100006
4-[2-(methylamino)ethyl]-2,3-dihydro-1H-quinoxaline-6-carboxylic acid
CID 117030644
4-(2-aminopropyl)-2,3-dihydro-1H-quinoxaline-6-carboxylic acid
CID 117030646
1,2,3,4-tetrahydroquinoline-6-carboxylic acid;hydrochloride
CID 50988785
4-piperidin-4-yl-2,3-dihydro-1H-quinoxaline-6-carboxylic acid
CID 117030660
1,1-dioxo-2,3,4,5-tetrahydro-1λ6,5-benzothiazepine-8-carboxylic acid
CID 115098802
1-(2-aminoacetyl)-5-methyl-3,4-dihydro-2H-1,5-benzodiazepine-7-carboxylic acid
CID 84639195
3,3-dimethyl-4-methylsulfonyl-1,2-dihydroquinoxaline-6-carboxylic acid
CID 84643395
3,4-dihydro-2H-quinoxaline-1,6-dicarboxylic acid
CID 91566156

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-7-carboxylic acid?
The IUPAC name of 5-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-7-carboxylic acid (CID 83820018) is 5-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-7-carboxylic acid.
What is the SMILES notation for 5-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-7-carboxylic acid?
The canonical SMILES for 5-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-7-carboxylic acid is CN1CCCNc2ccc(C(=O)O)cc21.
What is the InChIKey of 5-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-7-carboxylic acid?
The InChIKey is WDVHPAMOTFZOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2/c1-13-6-2-5-12-9-4-3-8(11(14)15)7-10(9)13/h3-4,7,12H,2,5-6H2,1H3,(H,14,15).
What are the key properties of 5-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-7-carboxylic acid?
5-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-7-carboxylic acid has a molecular weight of 206.25 g/mol, XLogP of 1.64, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-7-carboxylic acid is sourced from PubChem (CID 83820018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).