N-(4-chlorocyclohexyl)-4-methoxy-3-nitrobenzamide

C14H17ClN2O4 — CID 114297314

IUPACN-(4-chlorocyclohexyl)-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)NC2CCC(Cl)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17ClN2O4/c1-21-13-7-2-9(8-12(13)17(19)20)14(18)16-11-5-3-10(15)4-6-11/h2,7-8,10-11H,3-6H2,1H3,(H,16,18)
InChIKeyLVQQSLVLODOOHT-UHFFFAOYSA-N
MW312.75 g/mol
LogP2.88
Rot. Bonds4

About N-(4-chlorocyclohexyl)-4-methoxy-3-nitrobenzamide

N-(4-chlorocyclohexyl)-4-methoxy-3-nitrobenzamide (PubChem CID 114297314) has the molecular formula C14H17ClN2O4 and a molecular weight of 312.75 g/mol. Its IUPAC name is N-(4-chlorocyclohexyl)-4-methoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-(4-chlorocyclohexyl)-4-methoxy-3-nitrobenzamide
PubChem CID114297314
Molecular FormulaC14H17ClN2O4
Molecular Weight312.75 g/mol
Exact Mass312.09
IUPAC NameN-(4-chlorocyclohexyl)-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)NC2CCC(Cl)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17ClN2O4/c1-21-13-7-2-9(8-12(13)17(19)20)14(18)16-11-5-3-10(15)4-6-11/h2,7-8,10-11H,3-6H2,1H3,(H,16,18)
InChIKeyLVQQSLVLODOOHT-UHFFFAOYSA-N
XLogP2.88
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

N-cyclohexyl-4-methoxy-3-nitrobenzamide
CID 711599
4-methoxy-3-nitro-N-[(3S)-piperidin-3-yl]benzamide
CID 103866718
N-(4-chlorocyclohexyl)-4-fluoro-3-methoxybenzamide
CID 113271600
N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-methoxy-3-nitrobenzamide
CID 94814193
N-[2-(cycloheptylamino)ethyl]-4-methoxy-3-nitrobenzamide
CID 119620943
4-methoxy-N-[(4S)-4-methoxypyrrolidin-3-yl]-3-nitrobenzamide
CID 43594209
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
cis-(1R,3S)-3-[(4-ethoxy-3-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 120678076
N-cyclopropyl-6-[(4-methoxy-3-nitrophenyl)methylamino]pyridine-3-carboxamide
CID 167906219
N-[1-(4-methoxy-3-nitrobenzoyl)piperidin-4-yl]acetamide
CID 49348710
N-(azepan-4-yl)-3-methoxy-4-nitrobenzamide
CID 105061010
(4-methoxy-3-nitrobenzoyl)carbamic acid;hydrochloride
CID 70634064

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorocyclohexyl)-4-methoxy-3-nitrobenzamide?
The IUPAC name of N-(4-chlorocyclohexyl)-4-methoxy-3-nitrobenzamide (CID 114297314) is N-(4-chlorocyclohexyl)-4-methoxy-3-nitrobenzamide.
What is the SMILES notation for N-(4-chlorocyclohexyl)-4-methoxy-3-nitrobenzamide?
The canonical SMILES for N-(4-chlorocyclohexyl)-4-methoxy-3-nitrobenzamide is COc1ccc(C(=O)NC2CCC(Cl)CC2)cc1[N+](=O)[O-].
What is the InChIKey of N-(4-chlorocyclohexyl)-4-methoxy-3-nitrobenzamide?
The InChIKey is LVQQSLVLODOOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O4/c1-21-13-7-2-9(8-12(13)17(19)20)14(18)16-11-5-3-10(15)4-6-11/h2,7-8,10-11H,3-6H2,1H3,(H,16,18).
What are the key properties of N-(4-chlorocyclohexyl)-4-methoxy-3-nitrobenzamide?
N-(4-chlorocyclohexyl)-4-methoxy-3-nitrobenzamide has a molecular weight of 312.75 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorocyclohexyl)-4-methoxy-3-nitrobenzamide is sourced from PubChem (CID 114297314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).