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

C14H14N2O6 — CID 3006137

IUPACN-[(3,4-dimethoxyphenyl)methyl]-5-nitrofuran-2-carboxamide
SMILESCOc1ccc(CNC(=O)c2ccc([N+](=O)[O-])o2)cc1OC
InChIInChI=1S/C14H14N2O6/c1-20-10-4-3-9(7-12(10)21-2)8-15-14(17)11-5-6-13(22-11)16(18)19/h3-7H,8H2,1-2H3,(H,15,17)
InChIKeyCEAFNCIWVHEPAM-UHFFFAOYSA-N
MW306.27 g/mol
LogP2.13
Rot. Bonds6

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

N-[(3,4-dimethoxyphenyl)methyl]-5-nitrofuran-2-carboxamide (PubChem CID 3006137) has the molecular formula C14H14N2O6 and a molecular weight of 306.27 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-5-nitrofuran-2-carboxamide
PubChem CID3006137
Molecular FormulaC14H14N2O6
Molecular Weight306.27 g/mol
Exact Mass306.09
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-5-nitrofuran-2-carboxamide
SMILESCOc1ccc(CNC(=O)c2ccc([N+](=O)[O-])o2)cc1OC
InChIInChI=1S/C14H14N2O6/c1-20-10-4-3-9(7-12(10)21-2)8-15-14(17)11-5-6-13(22-11)16(18)19/h3-7H,8H2,1-2H3,(H,15,17)
InChIKeyCEAFNCIWVHEPAM-UHFFFAOYSA-N
XLogP2.13
TPSA103.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.27
LogP ≤ 52.13
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-5-nitrofuran-2-carboxamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-5-nitrofuran-2-carboxamide (CID 3006137) is N-[(3,4-dimethoxyphenyl)methyl]-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-5-nitrofuran-2-carboxamide is COc1ccc(CNC(=O)c2ccc([N+](=O)[O-])o2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-5-nitrofuran-2-carboxamide?
The InChIKey is CEAFNCIWVHEPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O6/c1-20-10-4-3-9(7-12(10)21-2)8-15-14(17)11-5-6-13(22-11)16(18)19/h3-7H,8H2,1-2H3,(H,15,17).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-5-nitrofuran-2-carboxamide?
N-[(3,4-dimethoxyphenyl)methyl]-5-nitrofuran-2-carboxamide has a molecular weight of 306.27 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 3006137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).