2,6-diaminohexanoic acid;4,5,6,7-tetrahydro-2-benzofuran-1,3-dione

C14H22N2O5 — CID 175161415

IUPAC2,6-diaminohexanoic acid;4,5,6,7-tetrahydro-2-benzofuran-1,3-dione
SMILESNCCCCC(N)C(=O)O.O=C1OC(=O)C2=C1CCCC2
InChIInChI=1S/C8H8O3.C6H14N2O2/c9-7-5-3-1-2-4-6(5)8(10)11-7;7-4-2-1-3-5(8)6(9)10/h1-4H2;5H,1-4,7-8H2,(H,9,10)
InChIKeyXYTQZRVEGZBACZ-UHFFFAOYSA-N
MW298.34 g/mol
LogP0.47
Rot. Bonds5

About 2,6-diaminohexanoic acid;4,5,6,7-tetrahydro-2-benzofuran-1,3-dione

2,6-diaminohexanoic acid;4,5,6,7-tetrahydro-2-benzofuran-1,3-dione (PubChem CID 175161415) has the molecular formula C14H22N2O5 and a molecular weight of 298.34 g/mol. Its IUPAC name is 2,6-diaminohexanoic acid;4,5,6,7-tetrahydro-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name2,6-diaminohexanoic acid;4,5,6,7-tetrahydro-2-benzofuran-1,3-dione
PubChem CID175161415
Molecular FormulaC14H22N2O5
Molecular Weight298.34 g/mol
Exact Mass298.15
IUPAC Name2,6-diaminohexanoic acid;4,5,6,7-tetrahydro-2-benzofuran-1,3-dione
SMILESNCCCCC(N)C(=O)O.O=C1OC(=O)C2=C1CCCC2
InChIInChI=1S/C8H8O3.C6H14N2O2/c9-7-5-3-1-2-4-6(5)8(10)11-7;7-4-2-1-3-5(8)6(9)10/h1-4H2;5H,1-4,7-8H2,(H,9,10)
InChIKeyXYTQZRVEGZBACZ-UHFFFAOYSA-N
XLogP0.47
TPSA132.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

cyclohexene-1,2-dicarboxylic acid;2,6-diaminohexanoic acid
CID 135385046
2,6-diamino(1,2,3,4,5,6-13C6)hexanoic acid
CID 155890004
2,13-diaminotridecanoic acid
CID 141414897
(2S)-2,6-diamino(213C)hexanoic acid;hydrochloride
CID 71309084
2,6-diaminohexanoic acid;titanium
CID 174642581
2,6-diaminohexanoic acid;2,5-diaminopentanoic acid
CID 18793360
CID 158432126
CID 158432126
tetrakis(2,6-diaminohexanoic acid);dihydrochloride
CID 174145709
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
(2S)-2,6-bis(15N)(azanyl)hexanoic acid;dihydrochloride
CID 163409206

Frequently Asked Questions

What is the IUPAC name of 2,6-diaminohexanoic acid;4,5,6,7-tetrahydro-2-benzofuran-1,3-dione?
The IUPAC name of 2,6-diaminohexanoic acid;4,5,6,7-tetrahydro-2-benzofuran-1,3-dione (CID 175161415) is 2,6-diaminohexanoic acid;4,5,6,7-tetrahydro-2-benzofuran-1,3-dione.
What is the SMILES notation for 2,6-diaminohexanoic acid;4,5,6,7-tetrahydro-2-benzofuran-1,3-dione?
The canonical SMILES for 2,6-diaminohexanoic acid;4,5,6,7-tetrahydro-2-benzofuran-1,3-dione is NCCCCC(N)C(=O)O.O=C1OC(=O)C2=C1CCCC2.
What is the InChIKey of 2,6-diaminohexanoic acid;4,5,6,7-tetrahydro-2-benzofuran-1,3-dione?
The InChIKey is XYTQZRVEGZBACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3.C6H14N2O2/c9-7-5-3-1-2-4-6(5)8(10)11-7;7-4-2-1-3-5(8)6(9)10/h1-4H2;5H,1-4,7-8H2,(H,9,10).
What are the key properties of 2,6-diaminohexanoic acid;4,5,6,7-tetrahydro-2-benzofuran-1,3-dione?
2,6-diaminohexanoic acid;4,5,6,7-tetrahydro-2-benzofuran-1,3-dione has a molecular weight of 298.34 g/mol, XLogP of 0.47, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diaminohexanoic acid;4,5,6,7-tetrahydro-2-benzofuran-1,3-dione is sourced from PubChem (CID 175161415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).