1-methyl-6-oxodiazinane-4-carboxylic acid

C6H10N2O3 — CID 84650745

IUPAC1-methyl-6-oxodiazinane-4-carboxylic acid
SMILESCN1NCC(C(=O)O)CC1=O
InChIInChI=1S/C6H10N2O3/c1-8-5(9)2-4(3-7-8)6(10)11/h4,7H,2-3H2,1H3,(H,10,11)
InChIKeyNTOCBTDXWDIDRQ-UHFFFAOYSA-N
MW158.16 g/mol
LogP-0.95
Rot. Bonds1

About 1-methyl-6-oxodiazinane-4-carboxylic acid

1-methyl-6-oxodiazinane-4-carboxylic acid (PubChem CID 84650745) has the molecular formula C6H10N2O3 and a molecular weight of 158.16 g/mol. Its IUPAC name is 1-methyl-6-oxodiazinane-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-6-oxodiazinane-4-carboxylic acid
PubChem CID84650745
Molecular FormulaC6H10N2O3
Molecular Weight158.16 g/mol
Exact Mass158.07
IUPAC Name1-methyl-6-oxodiazinane-4-carboxylic acid
SMILESCN1NCC(C(=O)O)CC1=O
InChIInChI=1S/C6H10N2O3/c1-8-5(9)2-4(3-7-8)6(10)11/h4,7H,2-3H2,1H3,(H,10,11)
InChIKeyNTOCBTDXWDIDRQ-UHFFFAOYSA-N
XLogP-0.95
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.16
LogP ≤ 5-0.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-oxodiazinane-4-carboxylic acid?
The IUPAC name of 1-methyl-6-oxodiazinane-4-carboxylic acid (CID 84650745) is 1-methyl-6-oxodiazinane-4-carboxylic acid.
What is the SMILES notation for 1-methyl-6-oxodiazinane-4-carboxylic acid?
The canonical SMILES for 1-methyl-6-oxodiazinane-4-carboxylic acid is CN1NCC(C(=O)O)CC1=O.
What is the InChIKey of 1-methyl-6-oxodiazinane-4-carboxylic acid?
The InChIKey is NTOCBTDXWDIDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O3/c1-8-5(9)2-4(3-7-8)6(10)11/h4,7H,2-3H2,1H3,(H,10,11).
What are the key properties of 1-methyl-6-oxodiazinane-4-carboxylic acid?
1-methyl-6-oxodiazinane-4-carboxylic acid has a molecular weight of 158.16 g/mol, XLogP of -0.95, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-oxodiazinane-4-carboxylic acid is sourced from PubChem (CID 84650745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).