2,6-diaminohexanoic acid;1-ethenylpyrrolidin-2-one

C12H23N3O3 — CID 175010469

IUPAC2,6-diaminohexanoic acid;1-ethenylpyrrolidin-2-one
SMILESC=CN1CCCC1=O.NCCCCC(N)C(=O)O
InChIInChI=1S/C6H14N2O2.C6H9NO/c7-4-2-1-3-5(8)6(9)10;1-2-7-5-3-4-6(7)8/h5H,1-4,7-8H2,(H,9,10);2H,1,3-5H2
InChIKeyQDVUQWGBYPJXTJ-UHFFFAOYSA-N
MW257.33 g/mol
LogP0.28
Rot. Bonds6

About 2,6-diaminohexanoic acid;1-ethenylpyrrolidin-2-one

2,6-diaminohexanoic acid;1-ethenylpyrrolidin-2-one (PubChem CID 175010469) has the molecular formula C12H23N3O3 and a molecular weight of 257.33 g/mol. Its IUPAC name is 2,6-diaminohexanoic acid;1-ethenylpyrrolidin-2-one.

Molecular Properties

Compound Name2,6-diaminohexanoic acid;1-ethenylpyrrolidin-2-one
PubChem CID175010469
Molecular FormulaC12H23N3O3
Molecular Weight257.33 g/mol
Exact Mass257.17
IUPAC Name2,6-diaminohexanoic acid;1-ethenylpyrrolidin-2-one
SMILESC=CN1CCCC1=O.NCCCCC(N)C(=O)O
InChIInChI=1S/C6H14N2O2.C6H9NO/c7-4-2-1-3-5(8)6(9)10;1-2-7-5-3-4-6(7)8/h5H,1-4,7-8H2,(H,9,10);2H,1,3-5H2
InChIKeyQDVUQWGBYPJXTJ-UHFFFAOYSA-N
XLogP0.28
TPSA109.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

cyclohexene-1,2-dicarboxylic acid;2,6-diaminohexanoic acid
CID 135385046
buta-1,3-diene;2,6-diaminohexanoic acid
CID 167473831
2,6-diamino(1,2,3,4,5,6-13C6)hexanoic acid
CID 155890004
2,13-diaminotridecanoic acid
CID 141414897
tetrakis(2,6-diaminohexanoic acid);dihydrochloride
CID 174145709
CID 158432126
CID 158432126
2,6-diaminohexanoic acid;titanium
CID 174642581
2,6-diaminohexanoic acid;2,5-diaminopentanoic acid
CID 18793360
(2S)-2,6-diamino(213C)hexanoic acid;hydrochloride
CID 71309084
tris((2S)-2,6-diaminohexanoic acid);iron
CID 153408479
sodium 2,6-diaminohexanoic acid
CID 18320454
(2S)-2,6-diaminohexanoic acid;pentane-1,5-diamine
CID 87328180

Frequently Asked Questions

What is the IUPAC name of 2,6-diaminohexanoic acid;1-ethenylpyrrolidin-2-one?
The IUPAC name of 2,6-diaminohexanoic acid;1-ethenylpyrrolidin-2-one (CID 175010469) is 2,6-diaminohexanoic acid;1-ethenylpyrrolidin-2-one.
What is the SMILES notation for 2,6-diaminohexanoic acid;1-ethenylpyrrolidin-2-one?
The canonical SMILES for 2,6-diaminohexanoic acid;1-ethenylpyrrolidin-2-one is C=CN1CCCC1=O.NCCCCC(N)C(=O)O.
What is the InChIKey of 2,6-diaminohexanoic acid;1-ethenylpyrrolidin-2-one?
The InChIKey is QDVUQWGBYPJXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2O2.C6H9NO/c7-4-2-1-3-5(8)6(9)10;1-2-7-5-3-4-6(7)8/h5H,1-4,7-8H2,(H,9,10);2H,1,3-5H2.
What are the key properties of 2,6-diaminohexanoic acid;1-ethenylpyrrolidin-2-one?
2,6-diaminohexanoic acid;1-ethenylpyrrolidin-2-one has a molecular weight of 257.33 g/mol, XLogP of 0.28, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diaminohexanoic acid;1-ethenylpyrrolidin-2-one is sourced from PubChem (CID 175010469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).