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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Related Compounds

2-[7-(2-amino-2-oxoethyl)-4-(carboxymethyl)-10-(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 170255326
2-[7-(carboxymethyl)-4-(2,2-dimethylpropyl)-10-(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 155224329
2-[4-(carboxymethyl)-5-methyl-7-(2-nitroso-2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 129146141
copper 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 6398176
2-[7-(carboxymethyl)-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane
CID 169258644
2-[4,7-bis(carboxymethyl)-10-[2-(2-hydroxyethoxy)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 19438545
2-[4-(carboxymethyl)-7-(nitrosomethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 144815029
2-[7-(2-amino-2-oxoethyl)-4,10-bis(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide
CID 101001022
4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoic acid
CID 22683899
2-hydroxyethyl-dimethyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl]azanium
CID 53343856
(2R)-4-amino-2-[4,7-bis(carboxymethyl)-10-(2-nitroso-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid;ethanamine
CID 178131525
2-[4-[2-[4,7-bis(2-hydroxyethyl)-1,4,7-triazonan-1-yl]ethyl]-7-(2-hydroxyethyl)-1,4,7-triazonan-1-yl]ethanol
CID 18512424

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).