N-cycloheptyl-3-(4-nitrophenyl)prop-2-enamide

C16H20N2O3 — CID 3655880

IUPACN-cycloheptyl-3-(4-nitrophenyl)prop-2-enamide
SMILESO=C(C=Cc1ccc([N+](=O)[O-])cc1)NC1CCCCCC1
InChIInChI=1S/C16H20N2O3/c19-16(17-14-5-3-1-2-4-6-14)12-9-13-7-10-15(11-8-13)18(20)21/h7-12,14H,1-6H2,(H,17,19)
InChIKeyIFHZRKWMHHETDB-UHFFFAOYSA-N
MW288.35 g/mol
LogP3.45
Rot. Bonds4

About N-cycloheptyl-3-(4-nitrophenyl)prop-2-enamide

N-cycloheptyl-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 3655880) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is N-cycloheptyl-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-cycloheptyl-3-(4-nitrophenyl)prop-2-enamide
PubChem CID3655880
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC NameN-cycloheptyl-3-(4-nitrophenyl)prop-2-enamide
SMILESO=C(C=Cc1ccc([N+](=O)[O-])cc1)NC1CCCCCC1
InChIInChI=1S/C16H20N2O3/c19-16(17-14-5-3-1-2-4-6-14)12-9-13-7-10-15(11-8-13)18(20)21/h7-12,14H,1-6H2,(H,17,19)
InChIKeyIFHZRKWMHHETDB-UHFFFAOYSA-N
XLogP3.45
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.45
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

N-(2-hydroxycyclohexyl)-3-(4-nitrophenyl)prop-2-enamide
CID 76941521
(E)-N-cycloheptyl-3-phenylprop-2-enamide
CID 6027758
N-[4-(cyclohexylsulfamoyl)phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 54561382
4-[(E)-3-(cycloheptylamino)-3-oxoprop-1-enyl]-N-cyclopropylbenzamide
CID 35559791
(E)-3-(4-tert-butylphenyl)-N-cyclohexylprop-2-enamide
CID 1322783
(E)-N-cyclooctyl-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 6267818
(Z)-N-cycloheptyl-3-[4-(dimethylamino)phenyl]prop-2-enamide
CID 19167042
(Z)-N-cyclooctyl-3-(4-ethylphenyl)prop-2-enamide
CID 19579728
N-cyclohexyl-3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzamide
CID 17187324
N-cyclododecyl-4-nitrobenzamide
CID 19168070
(E)-N-(2-cyclopentylsulfanylethyl)-3-(4-nitrophenyl)prop-2-enamide
CID 94101564
dicyclohexylazanium;(E)-3-(4-nitrophenyl)prop-2-enoate
CID 139195253

Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of N-cycloheptyl-3-(4-nitrophenyl)prop-2-enamide (CID 3655880) is N-cycloheptyl-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for N-cycloheptyl-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for N-cycloheptyl-3-(4-nitrophenyl)prop-2-enamide is O=C(C=Cc1ccc([N+](=O)[O-])cc1)NC1CCCCCC1.
What is the InChIKey of N-cycloheptyl-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is IFHZRKWMHHETDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c19-16(17-14-5-3-1-2-4-6-14)12-9-13-7-10-15(11-8-13)18(20)21/h7-12,14H,1-6H2,(H,17,19).
What are the key properties of N-cycloheptyl-3-(4-nitrophenyl)prop-2-enamide?
N-cycloheptyl-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 288.35 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 3655880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).