N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide

C18H22N2O3 — CID 4989628

IUPACN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCC(NC(=O)C=Cc1ccc([N+](=O)[O-])cc1)C1CC2CCC1C2
InChIInChI=1S/C18H22N2O3/c1-12(17-11-14-2-6-15(17)10-14)19-18(21)9-5-13-3-7-16(8-4-13)20(22)23/h3-5,7-9,12,14-15,17H,2,6,10-11H2,1H3,(H,19,21)
InChIKeyINAYVDCAEDGIDP-UHFFFAOYSA-N
MW314.38 g/mol
LogP3.55
Rot. Bonds5

About N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 4989628) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide
PubChem CID4989628
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCC(NC(=O)C=Cc1ccc([N+](=O)[O-])cc1)C1CC2CCC1C2
InChIInChI=1S/C18H22N2O3/c1-12(17-11-14-2-6-15(17)10-14)19-18(21)9-5-13-3-7-16(8-4-13)20(22)23/h3-5,7-9,12,14-15,17H,2,6,10-11H2,1H3,(H,19,21)
InChIKeyINAYVDCAEDGIDP-UHFFFAOYSA-N
XLogP3.55
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-phenylprop-2-enamide
CID 98510446
(E)-N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-ethylphenyl)prop-2-enamide
CID 124768103
(E)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-ethylphenyl)prop-2-enamide
CID 124768104
(E)-N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-ethylphenyl)prop-2-enamide
CID 124545766
(Z)-N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-ethylphenyl)prop-2-enamide
CID 98476444
(E)-N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide
CID 129377387
(2R)-N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-nitrophenoxy)propanamide
CID 98310942
N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,4-dinitrobenzamide
CID 98271867
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-chloro-5-nitrobenzamide
CID 98258780
(E)-N-[1-(1-adamantyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 6162455
(Z)-N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 129449607
(E)-N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 98705842

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide (CID 4989628) is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide is CC(NC(=O)C=Cc1ccc([N+](=O)[O-])cc1)C1CC2CCC1C2.
What is the InChIKey of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is INAYVDCAEDGIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-12(17-11-14-2-6-15(17)10-14)19-18(21)9-5-13-3-7-16(8-4-13)20(22)23/h3-5,7-9,12,14-15,17H,2,6,10-11H2,1H3,(H,19,21).
What are the key properties of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide?
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 314.38 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 4989628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).