5-chloro-N-[(1-methylcyclohexyl)methyl]-2-nitrobenzamide

C15H19ClN2O3 — CID 103753259

IUPAC5-chloro-N-[(1-methylcyclohexyl)methyl]-2-nitrobenzamide
SMILESCC1(CNC(=O)c2cc(Cl)ccc2[N+](=O)[O-])CCCCC1
InChIInChI=1S/C15H19ClN2O3/c1-15(7-3-2-4-8-15)10-17-14(19)12-9-11(16)5-6-13(12)18(20)21/h5-6,9H,2-4,7-8,10H2,1H3,(H,17,19)
InChIKeyPXFXOSICQGBOCQ-UHFFFAOYSA-N
MW310.78 g/mol
LogP3.95
Rot. Bonds4

About 5-chloro-N-[(1-methylcyclohexyl)methyl]-2-nitrobenzamide

5-chloro-N-[(1-methylcyclohexyl)methyl]-2-nitrobenzamide (PubChem CID 103753259) has the molecular formula C15H19ClN2O3 and a molecular weight of 310.78 g/mol. Its IUPAC name is 5-chloro-N-[(1-methylcyclohexyl)methyl]-2-nitrobenzamide.

Molecular Properties

Compound Name5-chloro-N-[(1-methylcyclohexyl)methyl]-2-nitrobenzamide
PubChem CID103753259
Molecular FormulaC15H19ClN2O3
Molecular Weight310.78 g/mol
Exact Mass310.11
IUPAC Name5-chloro-N-[(1-methylcyclohexyl)methyl]-2-nitrobenzamide
SMILESCC1(CNC(=O)c2cc(Cl)ccc2[N+](=O)[O-])CCCCC1
InChIInChI=1S/C15H19ClN2O3/c1-15(7-3-2-4-8-15)10-17-14(19)12-9-11(16)5-6-13(12)18(20)21/h5-6,9H,2-4,7-8,10H2,1H3,(H,17,19)
InChIKeyPXFXOSICQGBOCQ-UHFFFAOYSA-N
XLogP3.95
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(1-aminocyclohexyl)methyl]-5-chloro-2-nitrobenzamide
CID 119404114
2-amino-5-chloro-N-[(1-methylcyclopentyl)methyl]benzamide
CID 63821646
5-chloro-N-(1-methylcyclohexyl)-2-nitrobenzamide
CID 61216845
4,5-difluoro-N-[(1-methylcyclopentyl)methyl]-2-nitrobenzamide
CID 63820662
5-chloro-N-[[1-(2-methoxyethyl)cyclopropyl]methyl]-2-nitrobenzamide
CID 103804720
2-chloro-N-[(1-methylcyclohexyl)methyl]-4-nitrobenzamide
CID 103753304
2-chloro-N-[(1-methylcyclopentyl)methyl]-5-nitrobenzamide
CID 63821949
2-bromo-5-chloro-N-[(1-methylcyclopentyl)methyl]benzamide
CID 86901481
5-chloro-N-ethyl-2-nitrobenzamide
CID 3463536
4-chloro-N-[(1-hydroxycyclohexyl)methyl]-2-nitrobenzamide
CID 64868492
3-hydroxy-N-[(1-methylcyclohexyl)methyl]-4-nitrobenzamide
CID 103756097
3-chloro-N-[(1-methylcyclobutyl)methyl]-4-nitrobenzamide
CID 103873304

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(1-methylcyclohexyl)methyl]-2-nitrobenzamide?
The IUPAC name of 5-chloro-N-[(1-methylcyclohexyl)methyl]-2-nitrobenzamide (CID 103753259) is 5-chloro-N-[(1-methylcyclohexyl)methyl]-2-nitrobenzamide.
What is the SMILES notation for 5-chloro-N-[(1-methylcyclohexyl)methyl]-2-nitrobenzamide?
The canonical SMILES for 5-chloro-N-[(1-methylcyclohexyl)methyl]-2-nitrobenzamide is CC1(CNC(=O)c2cc(Cl)ccc2[N+](=O)[O-])CCCCC1.
What is the InChIKey of 5-chloro-N-[(1-methylcyclohexyl)methyl]-2-nitrobenzamide?
The InChIKey is PXFXOSICQGBOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O3/c1-15(7-3-2-4-8-15)10-17-14(19)12-9-11(16)5-6-13(12)18(20)21/h5-6,9H,2-4,7-8,10H2,1H3,(H,17,19).
What are the key properties of 5-chloro-N-[(1-methylcyclohexyl)methyl]-2-nitrobenzamide?
5-chloro-N-[(1-methylcyclohexyl)methyl]-2-nitrobenzamide has a molecular weight of 310.78 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(1-methylcyclohexyl)methyl]-2-nitrobenzamide is sourced from PubChem (CID 103753259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).