2-amino-6-[2-(methylcarbamoyloxyamino)-2-oxoethyl]azulene-1,3-dicarboxylic acid

C16H15N3O7 — CID 141055252

IUPAC2-amino-6-[2-(methylcarbamoyloxyamino)-2-oxoethyl]azulene-1,3-dicarboxylic acid
SMILESCNC(=O)ONC(=O)Cc1ccc2c(C(=O)O)c(N)c(C(=O)O)c-2cc1
InChIInChI=1S/C16H15N3O7/c1-18-16(25)26-19-10(20)6-7-2-4-8-9(5-3-7)12(15(23)24)13(17)11(8)14(21)22/h2-5H,6,17H2,1H3,(H,18,25)(H,19,20)(H,21,22)(H,23,24)
InChIKeyDBGVXYVBQYVOFY-UHFFFAOYSA-N
MW361.31 g/mol
LogP0.70
Rot. Bonds4

About 2-amino-6-[2-(methylcarbamoyloxyamino)-2-oxoethyl]azulene-1,3-dicarboxylic acid

2-amino-6-[2-(methylcarbamoyloxyamino)-2-oxoethyl]azulene-1,3-dicarboxylic acid (PubChem CID 141055252) has the molecular formula C16H15N3O7 and a molecular weight of 361.31 g/mol. Its IUPAC name is 2-amino-6-[2-(methylcarbamoyloxyamino)-2-oxoethyl]azulene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-amino-6-[2-(methylcarbamoyloxyamino)-2-oxoethyl]azulene-1,3-dicarboxylic acid
PubChem CID141055252
Molecular FormulaC16H15N3O7
Molecular Weight361.31 g/mol
Exact Mass361.09
IUPAC Name2-amino-6-[2-(methylcarbamoyloxyamino)-2-oxoethyl]azulene-1,3-dicarboxylic acid
SMILESCNC(=O)ONC(=O)Cc1ccc2c(C(=O)O)c(N)c(C(=O)O)c-2cc1
InChIInChI=1S/C16H15N3O7/c1-18-16(25)26-19-10(20)6-7-2-4-8-9(5-3-7)12(15(23)24)13(17)11(8)14(21)22/h2-5H,6,17H2,1H3,(H,18,25)(H,19,20)(H,21,22)(H,23,24)
InChIKeyDBGVXYVBQYVOFY-UHFFFAOYSA-N
XLogP0.70
TPSA168.05 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.31
LogP ≤ 50.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[2-(methylcarbamoyloxyamino)-2-oxoethyl]azulene-1,3-dicarboxylic acid?
The IUPAC name of 2-amino-6-[2-(methylcarbamoyloxyamino)-2-oxoethyl]azulene-1,3-dicarboxylic acid (CID 141055252) is 2-amino-6-[2-(methylcarbamoyloxyamino)-2-oxoethyl]azulene-1,3-dicarboxylic acid.
What is the SMILES notation for 2-amino-6-[2-(methylcarbamoyloxyamino)-2-oxoethyl]azulene-1,3-dicarboxylic acid?
The canonical SMILES for 2-amino-6-[2-(methylcarbamoyloxyamino)-2-oxoethyl]azulene-1,3-dicarboxylic acid is CNC(=O)ONC(=O)Cc1ccc2c(C(=O)O)c(N)c(C(=O)O)c-2cc1.
What is the InChIKey of 2-amino-6-[2-(methylcarbamoyloxyamino)-2-oxoethyl]azulene-1,3-dicarboxylic acid?
The InChIKey is DBGVXYVBQYVOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O7/c1-18-16(25)26-19-10(20)6-7-2-4-8-9(5-3-7)12(15(23)24)13(17)11(8)14(21)22/h2-5H,6,17H2,1H3,(H,18,25)(H,19,20)(H,21,22)(H,23,24).
What are the key properties of 2-amino-6-[2-(methylcarbamoyloxyamino)-2-oxoethyl]azulene-1,3-dicarboxylic acid?
2-amino-6-[2-(methylcarbamoyloxyamino)-2-oxoethyl]azulene-1,3-dicarboxylic acid has a molecular weight of 361.31 g/mol, XLogP of 0.70, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[2-(methylcarbamoyloxyamino)-2-oxoethyl]azulene-1,3-dicarboxylic acid is sourced from PubChem (CID 141055252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).