4-chloro-N-[(1R,2R)-2-hydroxycyclohexyl]-2-nitrobenzamide

C13H15ClN2O4 — CID 104927193

IUPAC4-chloro-N-[(1R,2R)-2-hydroxycyclohexyl]-2-nitrobenzamide
SMILESO=C(N[C@@H]1CCCC[C@H]1O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15ClN2O4/c14-8-5-6-9(11(7-8)16(19)20)13(18)15-10-3-1-2-4-12(10)17/h5-7,10,12,17H,1-4H2,(H,15,18)/t10-,12-/m1/s1
InChIKeyQCUXJNUACKXQQY-ZYHUDNBSSA-N
MW298.73 g/mol
LogP2.28
Rot. Bonds3

About 4-chloro-N-[(1R,2R)-2-hydroxycyclohexyl]-2-nitrobenzamide

4-chloro-N-[(1R,2R)-2-hydroxycyclohexyl]-2-nitrobenzamide (PubChem CID 104927193) has the molecular formula C13H15ClN2O4 and a molecular weight of 298.73 g/mol. Its IUPAC name is 4-chloro-N-[(1R,2R)-2-hydroxycyclohexyl]-2-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[(1R,2R)-2-hydroxycyclohexyl]-2-nitrobenzamide
PubChem CID104927193
Molecular FormulaC13H15ClN2O4
Molecular Weight298.73 g/mol
Exact Mass298.07
IUPAC Name4-chloro-N-[(1R,2R)-2-hydroxycyclohexyl]-2-nitrobenzamide
SMILESO=C(N[C@@H]1CCCC[C@H]1O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15ClN2O4/c14-8-5-6-9(11(7-8)16(19)20)13(18)15-10-3-1-2-4-12(10)17/h5-7,10,12,17H,1-4H2,(H,15,18)/t10-,12-/m1/s1
InChIKeyQCUXJNUACKXQQY-ZYHUDNBSSA-N
XLogP2.28
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-(bromomethyl)cyclohexyl]-4-chloro-2-nitrobenzamide
CID 106367375
N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-chloro-2-nitrobenzamide
CID 94869858
4-chloro-2-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide
CID 94413889
N-(2-aminocyclohexyl)-5-chloro-2-nitrobenzamide
CID 61037362
2-chloro-N-[(1S,2S)-2-hydroxycyclohexyl]-5-nitropyridine-4-carboxamide
CID 104957413
N-(4-aminocyclohexyl)-4-chloro-2-nitrobenzamide
CID 62313306
4-chloro-N-(4-chloro-1,1-dioxothiolan-3-yl)-2-nitrobenzamide
CID 78910699
5-chloro-N-[(1R,2R)-2-hydroxycyclohexyl]-2-iodobenzamide
CID 104927151
3-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-4-nitrobenzamide
CID 104957120
2-chloro-N-(2-hydroxycyclohexyl)-6-nitrobenzamide
CID 63658597
N-(2-hydroxycyclohexyl)-2-methyl-5-nitrobenzamide
CID 62361086
4-chloro-N-[2-(cycloheptylamino)ethyl]-2-nitrobenzamide
CID 119619506

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1R,2R)-2-hydroxycyclohexyl]-2-nitrobenzamide?
The IUPAC name of 4-chloro-N-[(1R,2R)-2-hydroxycyclohexyl]-2-nitrobenzamide (CID 104927193) is 4-chloro-N-[(1R,2R)-2-hydroxycyclohexyl]-2-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[(1R,2R)-2-hydroxycyclohexyl]-2-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[(1R,2R)-2-hydroxycyclohexyl]-2-nitrobenzamide is O=C(N[C@@H]1CCCC[C@H]1O)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-N-[(1R,2R)-2-hydroxycyclohexyl]-2-nitrobenzamide?
The InChIKey is QCUXJNUACKXQQY-ZYHUDNBSSA-N. The full InChI is InChI=1S/C13H15ClN2O4/c14-8-5-6-9(11(7-8)16(19)20)13(18)15-10-3-1-2-4-12(10)17/h5-7,10,12,17H,1-4H2,(H,15,18)/t10-,12-/m1/s1.
What are the key properties of 4-chloro-N-[(1R,2R)-2-hydroxycyclohexyl]-2-nitrobenzamide?
4-chloro-N-[(1R,2R)-2-hydroxycyclohexyl]-2-nitrobenzamide has a molecular weight of 298.73 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1R,2R)-2-hydroxycyclohexyl]-2-nitrobenzamide is sourced from PubChem (CID 104927193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).