2-[bis[(5-nitrofuran-2-yl)methyl]amino]phenol

C16H13N3O7 — CID 13197025

IUPAC2-[bis[(5-nitrofuran-2-yl)methyl]amino]phenol
SMILESO=[N+]([O-])c1ccc(CN(Cc2ccc([N+](=O)[O-])o2)c2ccccc2O)o1
InChIInChI=1S/C16H13N3O7/c20-14-4-2-1-3-13(14)17(9-11-5-7-15(25-11)18(21)22)10-12-6-8-16(26-12)19(23)24/h1-8,20H,9-10H2
InChIKeyPHLOPGAJWCVPBV-UHFFFAOYSA-N
MW359.29 g/mol
LogP3.60
Rot. Bonds7

About 2-[bis[(5-nitrofuran-2-yl)methyl]amino]phenol

2-[bis[(5-nitrofuran-2-yl)methyl]amino]phenol (PubChem CID 13197025) has the molecular formula C16H13N3O7 and a molecular weight of 359.29 g/mol. Its IUPAC name is 2-[bis[(5-nitrofuran-2-yl)methyl]amino]phenol.

Molecular Properties

Compound Name2-[bis[(5-nitrofuran-2-yl)methyl]amino]phenol
PubChem CID13197025
Molecular FormulaC16H13N3O7
Molecular Weight359.29 g/mol
Exact Mass359.08
IUPAC Name2-[bis[(5-nitrofuran-2-yl)methyl]amino]phenol
SMILESO=[N+]([O-])c1ccc(CN(Cc2ccc([N+](=O)[O-])o2)c2ccccc2O)o1
InChIInChI=1S/C16H13N3O7/c20-14-4-2-1-3-13(14)17(9-11-5-7-15(25-11)18(21)22)10-12-6-8-16(26-12)19(23)24/h1-8,20H,9-10H2
InChIKeyPHLOPGAJWCVPBV-UHFFFAOYSA-N
XLogP3.60
TPSA136.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.29
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'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-nitrofuran-2-yl)methyl]amino]phenol?
The IUPAC name of 2-[bis[(5-nitrofuran-2-yl)methyl]amino]phenol (CID 13197025) is 2-[bis[(5-nitrofuran-2-yl)methyl]amino]phenol.
What is the SMILES notation for 2-[bis[(5-nitrofuran-2-yl)methyl]amino]phenol?
The canonical SMILES for 2-[bis[(5-nitrofuran-2-yl)methyl]amino]phenol is O=[N+]([O-])c1ccc(CN(Cc2ccc([N+](=O)[O-])o2)c2ccccc2O)o1.
What is the InChIKey of 2-[bis[(5-nitrofuran-2-yl)methyl]amino]phenol?
The InChIKey is PHLOPGAJWCVPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O7/c20-14-4-2-1-3-13(14)17(9-11-5-7-15(25-11)18(21)22)10-12-6-8-16(26-12)19(23)24/h1-8,20H,9-10H2.
What are the key properties of 2-[bis[(5-nitrofuran-2-yl)methyl]amino]phenol?
2-[bis[(5-nitrofuran-2-yl)methyl]amino]phenol has a molecular weight of 359.29 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[(5-nitrofuran-2-yl)methyl]amino]phenol is sourced from PubChem (CID 13197025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).