2-chloro-N-[4-(methylamino)cyclohexyl]-5-nitrobenzamide

C14H18ClN3O3 — CID 79117755

IUPAC2-chloro-N-[4-(methylamino)cyclohexyl]-5-nitrobenzamide
SMILESCNC1CCC(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1
InChIInChI=1S/C14H18ClN3O3/c1-16-9-2-4-10(5-3-9)17-14(19)12-8-11(18(20)21)6-7-13(12)15/h6-10,16H,2-5H2,1H3,(H,17,19)
InChIKeyHGGSURQHXMCGRS-UHFFFAOYSA-N
MW311.77 g/mol
LogP2.51
Rot. Bonds4

About 2-chloro-N-[4-(methylamino)cyclohexyl]-5-nitrobenzamide

2-chloro-N-[4-(methylamino)cyclohexyl]-5-nitrobenzamide (PubChem CID 79117755) has the molecular formula C14H18ClN3O3 and a molecular weight of 311.77 g/mol. Its IUPAC name is 2-chloro-N-[4-(methylamino)cyclohexyl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[4-(methylamino)cyclohexyl]-5-nitrobenzamide
PubChem CID79117755
Molecular FormulaC14H18ClN3O3
Molecular Weight311.77 g/mol
Exact Mass311.10
IUPAC Name2-chloro-N-[4-(methylamino)cyclohexyl]-5-nitrobenzamide
SMILESCNC1CCC(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1
InChIInChI=1S/C14H18ClN3O3/c1-16-9-2-4-10(5-3-9)17-14(19)12-8-11(18(20)21)6-7-13(12)15/h6-10,16H,2-5H2,1H3,(H,17,19)
InChIKeyHGGSURQHXMCGRS-UHFFFAOYSA-N
XLogP2.51
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 52.51
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

2-chloro-N-(1-ethylpiperidin-4-yl)-5-nitrobenzamide
CID 61053666
2-chloro-N-(4-methylcyclohexyl)-4-nitrobenzamide
CID 4611426
2-chloro-N-(3-methylcyclohexyl)-5-nitrobenzamide
CID 43244113
N-cyclopropyl-2-methoxy-5-nitrobenzamide
CID 9210144
2-chloro-N-cycloheptyl-4-nitrobenzamide
CID 732198
N-(4-hydroxycyclohexyl)-2-(methylamino)-5-nitrobenzamide
CID 60656170
2-chloro-N-(2-methoxycyclopentyl)-5-nitrobenzamide
CID 62087506
2-chloro-N-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]-5-nitrobenzamide
CID 23152003
2-chloro-N-[(2S)-1-(cycloheptylamino)-3-methyl-1-oxobutan-2-yl]-5-nitrobenzamide
CID 2549179
N-[1-(2-chloro-5-nitrobenzoyl)piperidin-4-yl]-2-methylbenzamide
CID 55688878
2-chloro-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-5-nitrobenzamide
CID 95623046
N-(4-hydroxycyclohexyl)-2-iodo-5-nitrobenzamide
CID 43317546

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-(methylamino)cyclohexyl]-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-[4-(methylamino)cyclohexyl]-5-nitrobenzamide (CID 79117755) is 2-chloro-N-[4-(methylamino)cyclohexyl]-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[4-(methylamino)cyclohexyl]-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[4-(methylamino)cyclohexyl]-5-nitrobenzamide is CNC1CCC(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1.
What is the InChIKey of 2-chloro-N-[4-(methylamino)cyclohexyl]-5-nitrobenzamide?
The InChIKey is HGGSURQHXMCGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O3/c1-16-9-2-4-10(5-3-9)17-14(19)12-8-11(18(20)21)6-7-13(12)15/h6-10,16H,2-5H2,1H3,(H,17,19).
What are the key properties of 2-chloro-N-[4-(methylamino)cyclohexyl]-5-nitrobenzamide?
2-chloro-N-[4-(methylamino)cyclohexyl]-5-nitrobenzamide has a molecular weight of 311.77 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-(methylamino)cyclohexyl]-5-nitrobenzamide is sourced from PubChem (CID 79117755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).