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

C16H20N2O3 — CID 790936

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)NCCC2=CCCCC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H20N2O3/c1-12-14(8-5-9-15(12)18(20)21)16(19)17-11-10-13-6-3-2-4-7-13/h5-6,8-9H,2-4,7,10-11H2,1H3,(H,17,19)
InChIKeyQIDABXJLBCWPLB-UHFFFAOYSA-N
MW288.35 g/mol
LogP3.52
Rot. Bonds5

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

N-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-nitrobenzamide (PubChem CID 790936) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-nitrobenzamide
PubChem CID790936
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)NCCC2=CCCCC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H20N2O3/c1-12-14(8-5-9-15(12)18(20)21)16(19)17-11-10-13-6-3-2-4-7-13/h5-6,8-9H,2-4,7,10-11H2,1H3,(H,17,19)
InChIKeyQIDABXJLBCWPLB-UHFFFAOYSA-N
XLogP3.52
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.52
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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Related Compounds

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3-Nitro-N-[(1r)-1-Phenylethyl]-5-(Trifluoromethyl)benzamide
CID 57339440
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CID 71769159
5-Amino-3-Pentylisoquinolin-1(2h)-One
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3-(benzylamino)-N-hydroxy-4-methylbenzamide
CID 134159676
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CID 155664130

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-nitrobenzamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-nitrobenzamide (CID 790936) is N-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-nitrobenzamide is Cc1c(C(=O)NCCC2=CCCCC2)cccc1[N+](=O)[O-].
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-nitrobenzamide?
The InChIKey is QIDABXJLBCWPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-12-14(8-5-9-15(12)18(20)21)16(19)17-11-10-13-6-3-2-4-7-13/h5-6,8-9H,2-4,7,10-11H2,1H3,(H,17,19).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-nitrobenzamide?
N-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-nitrobenzamide has a molecular weight of 288.35 g/mol, XLogP of 3.52, 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]-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 790936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).