2-[4-(carboxymethyl)-7-(nitrosomethyl)-1,4,7-triazonan-1-yl]acetic acid

C11H20N4O5 — CID 144815029

IUPAC2-[4-(carboxymethyl)-7-(nitrosomethyl)-1,4,7-triazonan-1-yl]acetic acid
SMILESO=NCN1CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C11H20N4O5/c16-10(17)7-13-1-2-14(8-11(18)19)4-6-15(5-3-13)9-12-20/h1-9H2,(H,16,17)(H,18,19)
InChIKeyHMAHGTRAFCJXFS-UHFFFAOYSA-N
MW288.30 g/mol
LogP-1.20
Rot. Bonds6

About 2-[4-(carboxymethyl)-7-(nitrosomethyl)-1,4,7-triazonan-1-yl]acetic acid

2-[4-(carboxymethyl)-7-(nitrosomethyl)-1,4,7-triazonan-1-yl]acetic acid (PubChem CID 144815029) has the molecular formula C11H20N4O5 and a molecular weight of 288.30 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)-7-(nitrosomethyl)-1,4,7-triazonan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(carboxymethyl)-7-(nitrosomethyl)-1,4,7-triazonan-1-yl]acetic acid
PubChem CID144815029
Molecular FormulaC11H20N4O5
Molecular Weight288.30 g/mol
Exact Mass288.14
IUPAC Name2-[4-(carboxymethyl)-7-(nitrosomethyl)-1,4,7-triazonan-1-yl]acetic acid
SMILESO=NCN1CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C11H20N4O5/c16-10(17)7-13-1-2-14(8-11(18)19)4-6-15(5-3-13)9-12-20/h1-9H2,(H,16,17)(H,18,19)
InChIKeyHMAHGTRAFCJXFS-UHFFFAOYSA-N
XLogP-1.20
TPSA113.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 5-1.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

copper 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 6398176
2-[4,7-bis(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 56946868
2-[5-(carboxymethyl)-1,5-diazocan-1-yl]acetic acid
CID 4776245
CID 157263533
CID 157263533
trisodium;2-[4,7-bis(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 134715404
2-[7-(carboxymethyl)-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane
CID 169258644
2-[4-(2-methylpropyl)piperazin-1-yl]acetic acid;dihydrochloride
CID 53420787
2-[4-(2-hydroxyethyl)-7-(2-nitroso-2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 118327114
2-[4,10-bis(carboxymethyl)-7-[hydroxy(phosphoroso)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 87762113
2-[7-(2-amino-2-oxoethyl)-4-(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 71260856
2-[4,7,10,13-tetrakis(carboxymethyl)-16-(2-oxoethyl)-1,4,7,10,13,16-hexazacyclooctadec-1-yl]acetic acid
CID 176706959
1-(nitrosomethyl)piperidine
CID 58250821

Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxymethyl)-7-(nitrosomethyl)-1,4,7-triazonan-1-yl]acetic acid?
The IUPAC name of 2-[4-(carboxymethyl)-7-(nitrosomethyl)-1,4,7-triazonan-1-yl]acetic acid (CID 144815029) is 2-[4-(carboxymethyl)-7-(nitrosomethyl)-1,4,7-triazonan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(carboxymethyl)-7-(nitrosomethyl)-1,4,7-triazonan-1-yl]acetic acid?
The canonical SMILES for 2-[4-(carboxymethyl)-7-(nitrosomethyl)-1,4,7-triazonan-1-yl]acetic acid is O=NCN1CCN(CC(=O)O)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-(carboxymethyl)-7-(nitrosomethyl)-1,4,7-triazonan-1-yl]acetic acid?
The InChIKey is HMAHGTRAFCJXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O5/c16-10(17)7-13-1-2-14(8-11(18)19)4-6-15(5-3-13)9-12-20/h1-9H2,(H,16,17)(H,18,19).
What are the key properties of 2-[4-(carboxymethyl)-7-(nitrosomethyl)-1,4,7-triazonan-1-yl]acetic acid?
2-[4-(carboxymethyl)-7-(nitrosomethyl)-1,4,7-triazonan-1-yl]acetic acid has a molecular weight of 288.30 g/mol, XLogP of -1.20, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(carboxymethyl)-7-(nitrosomethyl)-1,4,7-triazonan-1-yl]acetic acid is sourced from PubChem (CID 144815029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).