2-[4-(2-hydroxyethyl)-7-(2-nitroso-2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid

C12H22N4O5 — CID 118327114

IUPAC2-[4-(2-hydroxyethyl)-7-(2-nitroso-2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid
SMILESO=NC(=O)CN1CCN(CCO)CCN(CC(=O)O)CC1
InChIInChI=1S/C12H22N4O5/c17-8-7-14-1-3-15(9-11(18)13-21)5-6-16(4-2-14)10-12(19)20/h17H,1-10H2,(H,19,20)
InChIKeyPCBJYNULJOIXNV-UHFFFAOYSA-N
MW302.33 g/mol
LogP-1.72
Rot. Bonds6

About 2-[4-(2-hydroxyethyl)-7-(2-nitroso-2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid

2-[4-(2-hydroxyethyl)-7-(2-nitroso-2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid (PubChem CID 118327114) has the molecular formula C12H22N4O5 and a molecular weight of 302.33 g/mol. Its IUPAC name is 2-[4-(2-hydroxyethyl)-7-(2-nitroso-2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-hydroxyethyl)-7-(2-nitroso-2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid
PubChem CID118327114
Molecular FormulaC12H22N4O5
Molecular Weight302.33 g/mol
Exact Mass302.16
IUPAC Name2-[4-(2-hydroxyethyl)-7-(2-nitroso-2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid
SMILESO=NC(=O)CN1CCN(CCO)CCN(CC(=O)O)CC1
InChIInChI=1S/C12H22N4O5/c17-8-7-14-1-3-15(9-11(18)13-21)5-6-16(4-2-14)10-12(19)20/h17H,1-10H2,(H,19,20)
InChIKeyPCBJYNULJOIXNV-UHFFFAOYSA-N
XLogP-1.72
TPSA113.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 5-1.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-hydroxyethyl)-7-(2-nitroso-2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid?
The IUPAC name of 2-[4-(2-hydroxyethyl)-7-(2-nitroso-2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid (CID 118327114) is 2-[4-(2-hydroxyethyl)-7-(2-nitroso-2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(2-hydroxyethyl)-7-(2-nitroso-2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid?
The canonical SMILES for 2-[4-(2-hydroxyethyl)-7-(2-nitroso-2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid is O=NC(=O)CN1CCN(CCO)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-(2-hydroxyethyl)-7-(2-nitroso-2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid?
The InChIKey is PCBJYNULJOIXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O5/c17-8-7-14-1-3-15(9-11(18)13-21)5-6-16(4-2-14)10-12(19)20/h17H,1-10H2,(H,19,20).
What are the key properties of 2-[4-(2-hydroxyethyl)-7-(2-nitroso-2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid?
2-[4-(2-hydroxyethyl)-7-(2-nitroso-2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid has a molecular weight of 302.33 g/mol, XLogP of -1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-hydroxyethyl)-7-(2-nitroso-2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid is sourced from PubChem (CID 118327114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).