N-(3,4-dimethoxyphenyl)-3-(5-nitrofuran-2-yl)prop-2-enamide

C15H14N2O6 — CID 1223760

IUPACN-(3,4-dimethoxyphenyl)-3-(5-nitrofuran-2-yl)prop-2-enamide
SMILESCOc1ccc(NC(=O)C=Cc2ccc([N+](=O)[O-])o2)cc1OC
InChIInChI=1S/C15H14N2O6/c1-21-12-6-3-10(9-13(12)22-2)16-14(18)7-4-11-5-8-15(23-11)17(19)20/h3-9H,1-2H3,(H,16,18)
InChIKeyYLWBVXGVIGZBCG-UHFFFAOYSA-N
MW318.29 g/mol
LogP2.86
Rot. Bonds6

About N-(3,4-dimethoxyphenyl)-3-(5-nitrofuran-2-yl)prop-2-enamide

N-(3,4-dimethoxyphenyl)-3-(5-nitrofuran-2-yl)prop-2-enamide (PubChem CID 1223760) has the molecular formula C15H14N2O6 and a molecular weight of 318.29 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-3-(5-nitrofuran-2-yl)prop-2-enamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-3-(5-nitrofuran-2-yl)prop-2-enamide
PubChem CID1223760
Molecular FormulaC15H14N2O6
Molecular Weight318.29 g/mol
Exact Mass318.09
IUPAC NameN-(3,4-dimethoxyphenyl)-3-(5-nitrofuran-2-yl)prop-2-enamide
SMILESCOc1ccc(NC(=O)C=Cc2ccc([N+](=O)[O-])o2)cc1OC
InChIInChI=1S/C15H14N2O6/c1-21-12-6-3-10(9-13(12)22-2)16-14(18)7-4-11-5-8-15(23-11)17(19)20/h3-9H,1-2H3,(H,16,18)
InChIKeyYLWBVXGVIGZBCG-UHFFFAOYSA-N
XLogP2.86
TPSA103.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 9092235
(E)-3-(furan-2-yl)-N-(4-methoxy-3-nitrophenyl)prop-2-enamide
CID 17101941
3-(3,4-dimethoxyphenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 3475022
(Z)-N-[4-(cyanomethyl)phenyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 22299025
(E)-N-[3-(hydroxymethyl)-4-methoxyphenyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 75462529
N-[3-(hydroxymethyl)-4-methoxyphenyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 71879499
(E)-N-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)prop-2-enamide
CID 967235
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 55417910
(E)-3-(5-methylfuran-2-yl)-N-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 26101754
(E)-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 19408508
(E)-N-(2,4-difluorophenyl)-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 7039893
(E)-3-(4-bromophenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 26364650

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-3-(5-nitrofuran-2-yl)prop-2-enamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-3-(5-nitrofuran-2-yl)prop-2-enamide (CID 1223760) is N-(3,4-dimethoxyphenyl)-3-(5-nitrofuran-2-yl)prop-2-enamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-3-(5-nitrofuran-2-yl)prop-2-enamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-3-(5-nitrofuran-2-yl)prop-2-enamide is COc1ccc(NC(=O)C=Cc2ccc([N+](=O)[O-])o2)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-3-(5-nitrofuran-2-yl)prop-2-enamide?
The InChIKey is YLWBVXGVIGZBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O6/c1-21-12-6-3-10(9-13(12)22-2)16-14(18)7-4-11-5-8-15(23-11)17(19)20/h3-9H,1-2H3,(H,16,18).
What are the key properties of N-(3,4-dimethoxyphenyl)-3-(5-nitrofuran-2-yl)prop-2-enamide?
N-(3,4-dimethoxyphenyl)-3-(5-nitrofuran-2-yl)prop-2-enamide has a molecular weight of 318.29 g/mol, XLogP of 2.86, 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)-3-(5-nitrofuran-2-yl)prop-2-enamide is sourced from PubChem (CID 1223760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).