2-[bis(5-methylfuran-2-yl)methyl]-4-(dihydroxyamino)phenolate

C17H16NO5- — CID 163144689

IUPAC2-[bis(5-methylfuran-2-yl)methyl]-4-(dihydroxyamino)phenolate
SMILESCc1ccc(C(c2ccc(C)o2)c2cc(N(O)O)ccc2[O-])o1
InChIInChI=1S/C17H17NO5/c1-10-3-7-15(22-10)17(16-8-4-11(2)23-16)13-9-12(18(20)21)5-6-14(13)19/h3-9,17,19-21H,1-2H3/p-1
InChIKeyGDSBJHZSWQRRPE-UHFFFAOYSA-M
MW314.32 g/mol
LogP3.33
Rot. Bonds4

About 2-[bis(5-methylfuran-2-yl)methyl]-4-(dihydroxyamino)phenolate

2-[bis(5-methylfuran-2-yl)methyl]-4-(dihydroxyamino)phenolate (PubChem CID 163144689) has the molecular formula C17H16NO5- and a molecular weight of 314.32 g/mol. Its IUPAC name is 2-[bis(5-methylfuran-2-yl)methyl]-4-(dihydroxyamino)phenolate.

Molecular Properties

Compound Name2-[bis(5-methylfuran-2-yl)methyl]-4-(dihydroxyamino)phenolate
PubChem CID163144689
Molecular FormulaC17H16NO5-
Molecular Weight314.32 g/mol
Exact Mass314.10
IUPAC Name2-[bis(5-methylfuran-2-yl)methyl]-4-(dihydroxyamino)phenolate
SMILESCc1ccc(C(c2ccc(C)o2)c2cc(N(O)O)ccc2[O-])o1
InChIInChI=1S/C17H17NO5/c1-10-3-7-15(22-10)17(16-8-4-11(2)23-16)13-9-12(18(20)21)5-6-14(13)19/h3-9,17,19-21H,1-2H3/p-1
InChIKeyGDSBJHZSWQRRPE-UHFFFAOYSA-M
XLogP3.33
TPSA93.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(5-methylfuran-2-yl)methyl]-4-(dihydroxyamino)phenolate?
The IUPAC name of 2-[bis(5-methylfuran-2-yl)methyl]-4-(dihydroxyamino)phenolate (CID 163144689) is 2-[bis(5-methylfuran-2-yl)methyl]-4-(dihydroxyamino)phenolate.
What is the SMILES notation for 2-[bis(5-methylfuran-2-yl)methyl]-4-(dihydroxyamino)phenolate?
The canonical SMILES for 2-[bis(5-methylfuran-2-yl)methyl]-4-(dihydroxyamino)phenolate is Cc1ccc(C(c2ccc(C)o2)c2cc(N(O)O)ccc2[O-])o1.
What is the InChIKey of 2-[bis(5-methylfuran-2-yl)methyl]-4-(dihydroxyamino)phenolate?
The InChIKey is GDSBJHZSWQRRPE-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H17NO5/c1-10-3-7-15(22-10)17(16-8-4-11(2)23-16)13-9-12(18(20)21)5-6-14(13)19/h3-9,17,19-21H,1-2H3/p-1.
What are the key properties of 2-[bis(5-methylfuran-2-yl)methyl]-4-(dihydroxyamino)phenolate?
2-[bis(5-methylfuran-2-yl)methyl]-4-(dihydroxyamino)phenolate has a molecular weight of 314.32 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(5-methylfuran-2-yl)methyl]-4-(dihydroxyamino)phenolate is sourced from PubChem (CID 163144689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).