(E)-N-[1-(5-methylfuran-2-yl)ethyl]-3-(3-nitrophenyl)prop-2-enamide

C16H16N2O4 — CID 51187785

IUPAC(E)-N-[1-(5-methylfuran-2-yl)ethyl]-3-(3-nitrophenyl)prop-2-enamide
SMILESCc1ccc(C(C)NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C16H16N2O4/c1-11-6-8-15(22-11)12(2)17-16(19)9-7-13-4-3-5-14(10-13)18(20)21/h3-10,12H,1-2H3,(H,17,19)/b9-7+
InChIKeyLPFLBWVYSZHNAS-VQHVLOKHSA-N
MW300.31 g/mol
LogP3.39
Rot. Bonds5

About (E)-N-[1-(5-methylfuran-2-yl)ethyl]-3-(3-nitrophenyl)prop-2-enamide

(E)-N-[1-(5-methylfuran-2-yl)ethyl]-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 51187785) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is (E)-N-[1-(5-methylfuran-2-yl)ethyl]-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-(5-methylfuran-2-yl)ethyl]-3-(3-nitrophenyl)prop-2-enamide
PubChem CID51187785
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name(E)-N-[1-(5-methylfuran-2-yl)ethyl]-3-(3-nitrophenyl)prop-2-enamide
SMILESCc1ccc(C(C)NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C16H16N2O4/c1-11-6-8-15(22-11)12(2)17-16(19)9-7-13-4-3-5-14(10-13)18(20)21/h3-10,12H,1-2H3,(H,17,19)/b9-7+
InChIKeyLPFLBWVYSZHNAS-VQHVLOKHSA-N
XLogP3.39
TPSA85.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(1-hydroxypropan-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 43419229
(2S)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-N-propylpropanamide
CID 7581904
3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]butanoic acid
CID 43092456
(E)-3-(3-nitrophenyl)-N-[(2R)-pentan-2-yl]prop-2-enamide
CID 2209794
(E)-3-(3-nitrophenyl)-N-[1-(4-sulfamoylphenyl)ethyl]prop-2-enamide
CID 43005547
(E)-N-(1-hydroxy-4-methylpentan-3-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 103750780
(E)-N-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-(3-nitrophenyl)prop-2-enamide
CID 55338990
(E)-N-[1-(4-methylphenyl)propyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17328320
methyl (2R)-4-methyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]pentanoate
CID 2286982
(E)-N-(3-methyl-1,2-oxazol-5-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 45284592
(E)-3-(3-nitrophenyl)-N-[4-(propan-2-ylcarbamoylamino)phenyl]prop-2-enamide
CID 38175952
N-(2-hydroxy-4,5-dimethylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 3713167

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-(5-methylfuran-2-yl)ethyl]-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[1-(5-methylfuran-2-yl)ethyl]-3-(3-nitrophenyl)prop-2-enamide (CID 51187785) is (E)-N-[1-(5-methylfuran-2-yl)ethyl]-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[1-(5-methylfuran-2-yl)ethyl]-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[1-(5-methylfuran-2-yl)ethyl]-3-(3-nitrophenyl)prop-2-enamide is Cc1ccc(C(C)NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)o1.
What is the InChIKey of (E)-N-[1-(5-methylfuran-2-yl)ethyl]-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is LPFLBWVYSZHNAS-VQHVLOKHSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-11-6-8-15(22-11)12(2)17-16(19)9-7-13-4-3-5-14(10-13)18(20)21/h3-10,12H,1-2H3,(H,17,19)/b9-7+.
What are the key properties of (E)-N-[1-(5-methylfuran-2-yl)ethyl]-3-(3-nitrophenyl)prop-2-enamide?
(E)-N-[1-(5-methylfuran-2-yl)ethyl]-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 300.31 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-(5-methylfuran-2-yl)ethyl]-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 51187785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).