benzene-1,3-dicarboxylic acid;2-[bis(2-hydroxyethyl)amino]ethanol

C14H21NO7 — CID 67973101

IUPACbenzene-1,3-dicarboxylic acid;2-[bis(2-hydroxyethyl)amino]ethanol
SMILESO=C(O)c1cccc(C(=O)O)c1.OCCN(CCO)CCO
InChIInChI=1S/C8H6O4.C6H15NO3/c9-7(10)5-2-1-3-6(4-5)8(11)12;8-4-1-7(2-5-9)3-6-10/h1-4H,(H,9,10)(H,11,12);8-10H,1-6H2
InChIKeyACNZDUWYCRPLKJ-UHFFFAOYSA-N
MW315.32 g/mol
LogP-0.65
Rot. Bonds8

About benzene-1,3-dicarboxylic acid;2-[bis(2-hydroxyethyl)amino]ethanol

benzene-1,3-dicarboxylic acid;2-[bis(2-hydroxyethyl)amino]ethanol (PubChem CID 67973101) has the molecular formula C14H21NO7 and a molecular weight of 315.32 g/mol. Its IUPAC name is benzene-1,3-dicarboxylic acid;2-[bis(2-hydroxyethyl)amino]ethanol.

Molecular Properties

Compound Namebenzene-1,3-dicarboxylic acid;2-[bis(2-hydroxyethyl)amino]ethanol
PubChem CID67973101
Molecular FormulaC14H21NO7
Molecular Weight315.32 g/mol
Exact Mass315.13
IUPAC Namebenzene-1,3-dicarboxylic acid;2-[bis(2-hydroxyethyl)amino]ethanol
SMILESO=C(O)c1cccc(C(=O)O)c1.OCCN(CCO)CCO
InChIInChI=1S/C8H6O4.C6H15NO3/c9-7(10)5-2-1-3-6(4-5)8(11)12;8-4-1-7(2-5-9)3-6-10/h1-4H,(H,9,10)(H,11,12);8-10H,1-6H2
InChIKeyACNZDUWYCRPLKJ-UHFFFAOYSA-N
XLogP-0.65
TPSA138.53 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 5-0.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzene-1,3-dicarboxylic acid;2-[bis(2-hydroxyethyl)amino]ethanol?
The IUPAC name of benzene-1,3-dicarboxylic acid;2-[bis(2-hydroxyethyl)amino]ethanol (CID 67973101) is benzene-1,3-dicarboxylic acid;2-[bis(2-hydroxyethyl)amino]ethanol.
What is the SMILES notation for benzene-1,3-dicarboxylic acid;2-[bis(2-hydroxyethyl)amino]ethanol?
The canonical SMILES for benzene-1,3-dicarboxylic acid;2-[bis(2-hydroxyethyl)amino]ethanol is O=C(O)c1cccc(C(=O)O)c1.OCCN(CCO)CCO.
What is the InChIKey of benzene-1,3-dicarboxylic acid;2-[bis(2-hydroxyethyl)amino]ethanol?
The InChIKey is ACNZDUWYCRPLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4.C6H15NO3/c9-7(10)5-2-1-3-6(4-5)8(11)12;8-4-1-7(2-5-9)3-6-10/h1-4H,(H,9,10)(H,11,12);8-10H,1-6H2.
What are the key properties of benzene-1,3-dicarboxylic acid;2-[bis(2-hydroxyethyl)amino]ethanol?
benzene-1,3-dicarboxylic acid;2-[bis(2-hydroxyethyl)amino]ethanol has a molecular weight of 315.32 g/mol, XLogP of -0.65, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-dicarboxylic acid;2-[bis(2-hydroxyethyl)amino]ethanol is sourced from PubChem (CID 67973101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).