2-[4-(carboxymethyl)-5-methyl-7-(2-nitroso-2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid

C13H22N4O6 — CID 129146141

IUPAC2-[4-(carboxymethyl)-5-methyl-7-(2-nitroso-2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid
SMILESCC1CN(CC(=O)N=O)CCN(CC(=O)O)CCN1CC(=O)O
InChIInChI=1S/C13H22N4O6/c1-10-6-16(7-11(18)14-23)3-2-15(8-12(19)20)4-5-17(10)9-13(21)22/h10H,2-9H2,1H3,(H,19,20)(H,21,22)
InChIKeyBDNPCIJWCNJEBC-UHFFFAOYSA-N
MW330.34 g/mol
LogP-1.24
Rot. Bonds6

About 2-[4-(carboxymethyl)-5-methyl-7-(2-nitroso-2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid

2-[4-(carboxymethyl)-5-methyl-7-(2-nitroso-2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid (PubChem CID 129146141) has the molecular formula C13H22N4O6 and a molecular weight of 330.34 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)-5-methyl-7-(2-nitroso-2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(carboxymethyl)-5-methyl-7-(2-nitroso-2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid
PubChem CID129146141
Molecular FormulaC13H22N4O6
Molecular Weight330.34 g/mol
Exact Mass330.15
IUPAC Name2-[4-(carboxymethyl)-5-methyl-7-(2-nitroso-2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid
SMILESCC1CN(CC(=O)N=O)CCN(CC(=O)O)CCN1CC(=O)O
InChIInChI=1S/C13H22N4O6/c1-10-6-16(7-11(18)14-23)3-2-15(8-12(19)20)4-5-17(10)9-13(21)22/h10H,2-9H2,1H3,(H,19,20)(H,21,22)
InChIKeyBDNPCIJWCNJEBC-UHFFFAOYSA-N
XLogP-1.24
TPSA130.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 5-1.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-(carboxymethyl)-5-methyl-7-(2-nitroso-2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid with MolForge

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Related Compounds

2-[4,7,10-tris(carboxymethyl)-9-methyl-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid
CID 145309569
ethane;2-[4,7,10-tris(carboxymethyl)-9-methyl-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid
CID 145309568
2-[7,10-bis(carboxymethyl)-6-methyl-4-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 164874677
2-[(2S)-2-methyl-4-(2-methylpropyl)piperazin-1-yl]acetic acid
CID 166175465
2-[(3R)-4-(cyclobutylmethyl)-3-methylpiperazin-1-yl]acetic acid
CID 166175457
2-[4-(2-hydroxyethyl)-7-(2-nitroso-2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 118327114
(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-[4,7,10-tris(carboxymethyl)-6-(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 19936259
2-[1,5-bis(carboxymethyl)-2,3-dimethyl-1,3,5,8-tetrazecan-8-yl]acetic acid
CID 177239952
copper 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 6398176
2-[4,7-bis(carboxymethyl)-6,10-di(propan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 118027495
N-cyclopropyl-2-[4-[2-(cyclopropylamino)-2-oxoethyl]-3-methylpiperazin-1-yl]acetamide
CID 78860681

Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxymethyl)-5-methyl-7-(2-nitroso-2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid?
The IUPAC name of 2-[4-(carboxymethyl)-5-methyl-7-(2-nitroso-2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid (CID 129146141) is 2-[4-(carboxymethyl)-5-methyl-7-(2-nitroso-2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(carboxymethyl)-5-methyl-7-(2-nitroso-2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid?
The canonical SMILES for 2-[4-(carboxymethyl)-5-methyl-7-(2-nitroso-2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid is CC1CN(CC(=O)N=O)CCN(CC(=O)O)CCN1CC(=O)O.
What is the InChIKey of 2-[4-(carboxymethyl)-5-methyl-7-(2-nitroso-2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid?
The InChIKey is BDNPCIJWCNJEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O6/c1-10-6-16(7-11(18)14-23)3-2-15(8-12(19)20)4-5-17(10)9-13(21)22/h10H,2-9H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 2-[4-(carboxymethyl)-5-methyl-7-(2-nitroso-2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid?
2-[4-(carboxymethyl)-5-methyl-7-(2-nitroso-2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid has a molecular weight of 330.34 g/mol, XLogP of -1.24, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(carboxymethyl)-5-methyl-7-(2-nitroso-2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid is sourced from PubChem (CID 129146141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).