N-[2-(cyclohexen-1-yl)ethyl]-4-nitrobenzamide

C15H18N2O3 — CID 675954

IUPACN-[2-(cyclohexen-1-yl)ethyl]-4-nitrobenzamide
SMILESO=C(NCCC1=CCCCC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H18N2O3/c18-15(13-6-8-14(9-7-13)17(19)20)16-11-10-12-4-2-1-3-5-12/h4,6-9H,1-3,5,10-11H2,(H,16,18)
InChIKeyAZDRWROIXARTCX-UHFFFAOYSA-N
MW274.32 g/mol
LogP3.22
Rot. Bonds5

About N-[2-(cyclohexen-1-yl)ethyl]-4-nitrobenzamide

N-[2-(cyclohexen-1-yl)ethyl]-4-nitrobenzamide (PubChem CID 675954) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-4-nitrobenzamide
PubChem CID675954
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-4-nitrobenzamide
SMILESO=C(NCCC1=CCCCC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H18N2O3/c18-15(13-6-8-14(9-7-13)17(19)20)16-11-10-12-4-2-1-3-5-12/h4,6-9H,1-3,5,10-11H2,(H,16,18)
InChIKeyAZDRWROIXARTCX-UHFFFAOYSA-N
XLogP3.22
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-[2-(cyclohexen-1-yl)ethyl]-4-nitrobenzamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-4-nitrobenzamide (CID 675954) is N-[2-(cyclohexen-1-yl)ethyl]-4-nitrobenzamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-4-nitrobenzamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-4-nitrobenzamide is O=C(NCCC1=CCCCC1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-4-nitrobenzamide?
The InChIKey is AZDRWROIXARTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c18-15(13-6-8-14(9-7-13)17(19)20)16-11-10-12-4-2-1-3-5-12/h4,6-9H,1-3,5,10-11H2,(H,16,18).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-4-nitrobenzamide?
N-[2-(cyclohexen-1-yl)ethyl]-4-nitrobenzamide has a molecular weight of 274.32 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-4-nitrobenzamide is sourced from PubChem (CID 675954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).