N-[2-(cyclohexen-1-yl)ethyl]-4-methoxy-3-nitrobenzamide

C16H20N2O4 — CID 888375

IUPACN-[2-(cyclohexen-1-yl)ethyl]-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)NCCC2=CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H20N2O4/c1-22-15-8-7-13(11-14(15)18(20)21)16(19)17-10-9-12-5-3-2-4-6-12/h5,7-8,11H,2-4,6,9-10H2,1H3,(H,17,19)
InChIKeyIXKIESMJNPINCK-UHFFFAOYSA-N
MW304.35 g/mol
LogP3.22
Rot. Bonds6

About N-[2-(cyclohexen-1-yl)ethyl]-4-methoxy-3-nitrobenzamide

N-[2-(cyclohexen-1-yl)ethyl]-4-methoxy-3-nitrobenzamide (PubChem CID 888375) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-4-methoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-4-methoxy-3-nitrobenzamide
PubChem CID888375
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)NCCC2=CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H20N2O4/c1-22-15-8-7-13(11-14(15)18(20)21)16(19)17-10-9-12-5-3-2-4-6-12/h5,7-8,11H,2-4,6,9-10H2,1H3,(H,17,19)
InChIKeyIXKIESMJNPINCK-UHFFFAOYSA-N
XLogP3.22
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methoxy-3-nitrobenzamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-4-methoxy-3-nitrobenzamide (CID 888375) is N-[2-(cyclohexen-1-yl)ethyl]-4-methoxy-3-nitrobenzamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-4-methoxy-3-nitrobenzamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-4-methoxy-3-nitrobenzamide is COc1ccc(C(=O)NCCC2=CCCCC2)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-4-methoxy-3-nitrobenzamide?
The InChIKey is IXKIESMJNPINCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-22-15-8-7-13(11-14(15)18(20)21)16(19)17-10-9-12-5-3-2-4-6-12/h5,7-8,11H,2-4,6,9-10H2,1H3,(H,17,19).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-4-methoxy-3-nitrobenzamide?
N-[2-(cyclohexen-1-yl)ethyl]-4-methoxy-3-nitrobenzamide has a molecular weight of 304.35 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-4-methoxy-3-nitrobenzamide is sourced from PubChem (CID 888375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).