3-(1,6-diaminohexyl)furan-2,5-dione

C10H16N2O3 — CID 139994419

IUPAC3-(1,6-diaminohexyl)furan-2,5-dione
SMILESNCCCCCC(N)C1=CC(=O)OC1=O
InChIInChI=1S/C10H16N2O3/c11-5-3-1-2-4-8(12)7-6-9(13)15-10(7)14/h6,8H,1-5,11-12H2
InChIKeyUOOGONVEDZRTCP-UHFFFAOYSA-N
MW212.25 g/mol
LogP-0.16
Rot. Bonds6

About 3-(1,6-diaminohexyl)furan-2,5-dione

3-(1,6-diaminohexyl)furan-2,5-dione (PubChem CID 139994419) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is 3-(1,6-diaminohexyl)furan-2,5-dione.

Molecular Properties

Compound Name3-(1,6-diaminohexyl)furan-2,5-dione
PubChem CID139994419
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Name3-(1,6-diaminohexyl)furan-2,5-dione
SMILESNCCCCCC(N)C1=CC(=O)OC1=O
InChIInChI=1S/C10H16N2O3/c11-5-3-1-2-4-8(12)7-6-9(13)15-10(7)14/h6,8H,1-5,11-12H2
InChIKeyUOOGONVEDZRTCP-UHFFFAOYSA-N
XLogP-0.16
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-(1,6-diaminohexyl)phenol
CID 19366084
pentacosane-1,13,25-triamine
CID 174653759
1-(4-nitrosophenyl)hexane-1,6-diamine
CID 172725647
1-iododecane-1,10-diamine
CID 175279846
(1S)-1-(2,6-dimethylphenyl)pentane-1,5-diamine
CID 171223884
octadecane-1,6,7,18-tetramine
CID 56630973
octane-1,4,8-triamine
CID 18544198
(6R,7S)-dodecane-1,6,7,12-tetramine
CID 124604183
(1S)-1-(5-methylfuran-2-yl)pentane-1,5-diamine
CID 171231965
(1R)-1-(4-phenylphenyl)pentane-1,5-diamine
CID 171208421
(1S)-1-(3,5-difluorophenyl)pentane-1,5-diamine
CID 171224073
furan-2,5-dione;hexadecan-1-amine
CID 118418755

Frequently Asked Questions

What is the IUPAC name of 3-(1,6-diaminohexyl)furan-2,5-dione?
The IUPAC name of 3-(1,6-diaminohexyl)furan-2,5-dione (CID 139994419) is 3-(1,6-diaminohexyl)furan-2,5-dione.
What is the SMILES notation for 3-(1,6-diaminohexyl)furan-2,5-dione?
The canonical SMILES for 3-(1,6-diaminohexyl)furan-2,5-dione is NCCCCCC(N)C1=CC(=O)OC1=O.
What is the InChIKey of 3-(1,6-diaminohexyl)furan-2,5-dione?
The InChIKey is UOOGONVEDZRTCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3/c11-5-3-1-2-4-8(12)7-6-9(13)15-10(7)14/h6,8H,1-5,11-12H2.
What are the key properties of 3-(1,6-diaminohexyl)furan-2,5-dione?
3-(1,6-diaminohexyl)furan-2,5-dione has a molecular weight of 212.25 g/mol, XLogP of -0.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,6-diaminohexyl)furan-2,5-dione is sourced from PubChem (CID 139994419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).