N-[3-[5-(hydroxymethyl)furan-2-yl]phenyl]-5-nitrofuran-2-carboxamide

C16H12N2O6 — CID 28669553

IUPACN-[3-[5-(hydroxymethyl)furan-2-yl]phenyl]-5-nitrofuran-2-carboxamide
SMILESO=C(Nc1cccc(-c2ccc(CO)o2)c1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C16H12N2O6/c19-9-12-4-5-13(23-12)10-2-1-3-11(8-10)17-16(20)14-6-7-15(24-14)18(21)22/h1-8,19H,9H2,(H,17,20)
InChIKeyCHIOSSPMBIKTCM-UHFFFAOYSA-N
MW328.28 g/mol
LogP3.19
Rot. Bonds5

About N-[3-[5-(hydroxymethyl)furan-2-yl]phenyl]-5-nitrofuran-2-carboxamide

N-[3-[5-(hydroxymethyl)furan-2-yl]phenyl]-5-nitrofuran-2-carboxamide (PubChem CID 28669553) has the molecular formula C16H12N2O6 and a molecular weight of 328.28 g/mol. Its IUPAC name is N-[3-[5-(hydroxymethyl)furan-2-yl]phenyl]-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-[3-[5-(hydroxymethyl)furan-2-yl]phenyl]-5-nitrofuran-2-carboxamide
PubChem CID28669553
Molecular FormulaC16H12N2O6
Molecular Weight328.28 g/mol
Exact Mass328.07
IUPAC NameN-[3-[5-(hydroxymethyl)furan-2-yl]phenyl]-5-nitrofuran-2-carboxamide
SMILESO=C(Nc1cccc(-c2ccc(CO)o2)c1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C16H12N2O6/c19-9-12-4-5-13(23-12)10-2-1-3-11(8-10)17-16(20)14-6-7-15(24-14)18(21)22/h1-8,19H,9H2,(H,17,20)
InChIKeyCHIOSSPMBIKTCM-UHFFFAOYSA-N
XLogP3.19
TPSA118.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.28
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

N-[3-[5-(hydroxymethyl)furan-2-yl]phenyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 28670712
4-ethyl-N-[3-[5-(hydroxymethyl)furan-2-yl]phenyl]benzamide
CID 28666821
N-(3-acetylphenyl)-5-nitrofuran-2-carboxamide
CID 823973
N-[3-(methoxymethyl)phenyl]-5-nitrofuran-2-carboxamide
CID 33098918
ethane;5-nitro-N-phenylfuran-2-carboxamide
CID 145187045
[3-(5-nitrofuran-2-yl)phenyl]methanol
CID 56604464
N-(3-anilinophenyl)-5-(3-nitrophenyl)furan-2-carboxamide
CID 90448753
N-[3-(diethylcarbamoyl)phenyl]-5-nitrofuran-2-carboxamide
CID 51148651
N-[3-(cyanomethoxy)phenyl]-5-nitrofuran-2-carboxamide
CID 43369164
N-(4-anilinophenyl)-5-nitrofuran-2-carboxamide
CID 17146584
5-nitro-N-[3-(propan-2-ylcarbamoyl)phenyl]furan-2-carboxamide
CID 35117079
N-(4-ethylphenyl)-5-(3-nitrophenyl)furan-2-carboxamide
CID 940023

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(hydroxymethyl)furan-2-yl]phenyl]-5-nitrofuran-2-carboxamide?
The IUPAC name of N-[3-[5-(hydroxymethyl)furan-2-yl]phenyl]-5-nitrofuran-2-carboxamide (CID 28669553) is N-[3-[5-(hydroxymethyl)furan-2-yl]phenyl]-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-[3-[5-(hydroxymethyl)furan-2-yl]phenyl]-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-[3-[5-(hydroxymethyl)furan-2-yl]phenyl]-5-nitrofuran-2-carboxamide is O=C(Nc1cccc(-c2ccc(CO)o2)c1)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of N-[3-[5-(hydroxymethyl)furan-2-yl]phenyl]-5-nitrofuran-2-carboxamide?
The InChIKey is CHIOSSPMBIKTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O6/c19-9-12-4-5-13(23-12)10-2-1-3-11(8-10)17-16(20)14-6-7-15(24-14)18(21)22/h1-8,19H,9H2,(H,17,20).
What are the key properties of N-[3-[5-(hydroxymethyl)furan-2-yl]phenyl]-5-nitrofuran-2-carboxamide?
N-[3-[5-(hydroxymethyl)furan-2-yl]phenyl]-5-nitrofuran-2-carboxamide has a molecular weight of 328.28 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(hydroxymethyl)furan-2-yl]phenyl]-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 28669553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).