N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-5-nitrofuran-2-carboxamide

C15H16N2O7 — CID 90613302

IUPACN-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-5-nitrofuran-2-carboxamide
SMILESCOc1ccc(C(O)CNC(=O)c2ccc([N+](=O)[O-])o2)cc1OC
InChIInChI=1S/C15H16N2O7/c1-22-11-4-3-9(7-13(11)23-2)10(18)8-16-15(19)12-5-6-14(24-12)17(20)21/h3-7,10,18H,8H2,1-2H3,(H,16,19)
InChIKeyAMYKHOQJSGWRGX-UHFFFAOYSA-N
MW336.30 g/mol
LogP1.67
Rot. Bonds7

About N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-5-nitrofuran-2-carboxamide

N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-5-nitrofuran-2-carboxamide (PubChem CID 90613302) has the molecular formula C15H16N2O7 and a molecular weight of 336.30 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-5-nitrofuran-2-carboxamide
PubChem CID90613302
Molecular FormulaC15H16N2O7
Molecular Weight336.30 g/mol
Exact Mass336.10
IUPAC NameN-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-5-nitrofuran-2-carboxamide
SMILESCOc1ccc(C(O)CNC(=O)c2ccc([N+](=O)[O-])o2)cc1OC
InChIInChI=1S/C15H16N2O7/c1-22-11-4-3-9(7-13(11)23-2)10(18)8-16-15(19)12-5-6-14(24-12)17(20)21/h3-7,10,18H,8H2,1-2H3,(H,16,19)
InChIKeyAMYKHOQJSGWRGX-UHFFFAOYSA-N
XLogP1.67
TPSA124.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.30
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

2-(3,4-dimethoxyphenyl)-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]acetamide
CID 47005175
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-1-benzofuran-2-carboxamide
CID 90613307
1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 72717760
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-7-methoxy-1-benzofuran-2-carboxamide
CID 90613369
N-[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-5-nitrofuran-2-carboxamide
CID 90496744
4-chloro-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]benzamide
CID 90613299
N-[(2S)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 99780009
N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]oxamide
CID 90613624
N-[(2S)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-fluoro-4-methoxybenzamide
CID 99903135
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-(4-ethoxyphenyl)acetamide
CID 72717724
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3,4-diethoxybenzamide
CID 90613391
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2,5-dimethylbenzamide
CID 72717717

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-5-nitrofuran-2-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-5-nitrofuran-2-carboxamide (CID 90613302) is N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-5-nitrofuran-2-carboxamide is COc1ccc(C(O)CNC(=O)c2ccc([N+](=O)[O-])o2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-5-nitrofuran-2-carboxamide?
The InChIKey is AMYKHOQJSGWRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O7/c1-22-11-4-3-9(7-13(11)23-2)10(18)8-16-15(19)12-5-6-14(24-12)17(20)21/h3-7,10,18H,8H2,1-2H3,(H,16,19).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-5-nitrofuran-2-carboxamide?
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-5-nitrofuran-2-carboxamide has a molecular weight of 336.30 g/mol, XLogP of 1.67, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 90613302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).