2-amino-3-methyl-4,5-dihydro-1,3-diazepine-7-carboxylic acid

C7H11N3O2 — CID 13154363

IUPAC2-amino-3-methyl-4,5-dihydro-1,3-diazepine-7-carboxylic acid
SMILESCN1CCC=C(C(=O)O)N=C1N
InChIInChI=1S/C7H11N3O2/c1-10-4-2-3-5(6(11)12)9-7(10)8/h3H,2,4H2,1H3,(H2,8,9)(H,11,12)
InChIKeyARNDABSWZDYZSC-UHFFFAOYSA-N
MW169.18 g/mol
LogP-0.39
Rot. Bonds1

About 2-amino-3-methyl-4,5-dihydro-1,3-diazepine-7-carboxylic acid

2-amino-3-methyl-4,5-dihydro-1,3-diazepine-7-carboxylic acid (PubChem CID 13154363) has the molecular formula C7H11N3O2 and a molecular weight of 169.18 g/mol. Its IUPAC name is 2-amino-3-methyl-4,5-dihydro-1,3-diazepine-7-carboxylic acid.

Molecular Properties

Compound Name2-amino-3-methyl-4,5-dihydro-1,3-diazepine-7-carboxylic acid
PubChem CID13154363
Molecular FormulaC7H11N3O2
Molecular Weight169.18 g/mol
Exact Mass169.09
IUPAC Name2-amino-3-methyl-4,5-dihydro-1,3-diazepine-7-carboxylic acid
SMILESCN1CCC=C(C(=O)O)N=C1N
InChIInChI=1S/C7H11N3O2/c1-10-4-2-3-5(6(11)12)9-7(10)8/h3H,2,4H2,1H3,(H2,8,9)(H,11,12)
InChIKeyARNDABSWZDYZSC-UHFFFAOYSA-N
XLogP-0.39
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-Amino-4,5-dihydro-1h-1,3-diazepine-7-carboxylic acid
CID 13154357
1-Carbamimidoyl-2,3-dihydropyrrole-5-carboxylic acid
CID 13154359

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methyl-4,5-dihydro-1,3-diazepine-7-carboxylic acid?
The IUPAC name of 2-amino-3-methyl-4,5-dihydro-1,3-diazepine-7-carboxylic acid (CID 13154363) is 2-amino-3-methyl-4,5-dihydro-1,3-diazepine-7-carboxylic acid.
What is the SMILES notation for 2-amino-3-methyl-4,5-dihydro-1,3-diazepine-7-carboxylic acid?
The canonical SMILES for 2-amino-3-methyl-4,5-dihydro-1,3-diazepine-7-carboxylic acid is CN1CCC=C(C(=O)O)N=C1N.
What is the InChIKey of 2-amino-3-methyl-4,5-dihydro-1,3-diazepine-7-carboxylic acid?
The InChIKey is ARNDABSWZDYZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2/c1-10-4-2-3-5(6(11)12)9-7(10)8/h3H,2,4H2,1H3,(H2,8,9)(H,11,12).
What are the key properties of 2-amino-3-methyl-4,5-dihydro-1,3-diazepine-7-carboxylic acid?
2-amino-3-methyl-4,5-dihydro-1,3-diazepine-7-carboxylic acid has a molecular weight of 169.18 g/mol, XLogP of -0.39, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methyl-4,5-dihydro-1,3-diazepine-7-carboxylic acid is sourced from PubChem (CID 13154363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).