N-[(2-chlorocyclohexyl)methyl]-2-methyl-5-nitrobenzamide

C15H19ClN2O3 — CID 114301566

IUPACN-[(2-chlorocyclohexyl)methyl]-2-methyl-5-nitrobenzamide
SMILESCc1ccc([N+](=O)[O-])cc1C(=O)NCC1CCCCC1Cl
InChIInChI=1S/C15H19ClN2O3/c1-10-6-7-12(18(20)21)8-13(10)15(19)17-9-11-4-2-3-5-14(11)16/h6-8,11,14H,2-5,9H2,1H3,(H,17,19)
InChIKeyPWIAOWQANQIHFR-UHFFFAOYSA-N
MW310.78 g/mol
LogP3.43
Rot. Bonds4

About N-[(2-chlorocyclohexyl)methyl]-2-methyl-5-nitrobenzamide

N-[(2-chlorocyclohexyl)methyl]-2-methyl-5-nitrobenzamide (PubChem CID 114301566) has the molecular formula C15H19ClN2O3 and a molecular weight of 310.78 g/mol. Its IUPAC name is N-[(2-chlorocyclohexyl)methyl]-2-methyl-5-nitrobenzamide.

Molecular Properties

Compound NameN-[(2-chlorocyclohexyl)methyl]-2-methyl-5-nitrobenzamide
PubChem CID114301566
Molecular FormulaC15H19ClN2O3
Molecular Weight310.78 g/mol
Exact Mass310.11
IUPAC NameN-[(2-chlorocyclohexyl)methyl]-2-methyl-5-nitrobenzamide
SMILESCc1ccc([N+](=O)[O-])cc1C(=O)NCC1CCCCC1Cl
InChIInChI=1S/C15H19ClN2O3/c1-10-6-7-12(18(20)21)8-13(10)15(19)17-9-11-4-2-3-5-14(11)16/h6-8,11,14H,2-5,9H2,1H3,(H,17,19)
InChIKeyPWIAOWQANQIHFR-UHFFFAOYSA-N
XLogP3.43
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 ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(3-chlorocyclohexyl)methyl]-2-methyl-5-nitrobenzamide
CID 106131813
N-(2-chlorocyclopentyl)-2-methyl-5-nitrobenzamide
CID 114189376
N-[(2-chlorocyclohexyl)methyl]-2,4-dimethylbenzamide
CID 113272641
N-[(2-chlorocyclopentyl)methyl]-2-methylbenzamide
CID 114303000
N-[(2-chlorocyclopentyl)methyl]-2-methyl-3-nitrobenzamide
CID 114303186
N-[2-(hydroxymethyl)cyclopentyl]-2-methyl-5-nitrobenzamide
CID 103751423
N-(2-chloropropyl)-2-methyl-5-nitrobenzamide
CID 114296579
2-chloro-N-[(2-methylcyclopentyl)methyl]-4-nitrobenzamide
CID 107417795
N-(2-hydroxycyclohexyl)-2-methyl-5-nitrobenzamide
CID 62361086
2-(methylamino)-N-[(2-methylcyclopentyl)methyl]-5-nitrobenzamide
CID 107420613
N-[(2-chlorocyclohexyl)methyl]-2-fluoro-5-methylbenzamide
CID 113272633
2-amino-N-(cyclohexylmethyl)-5-nitrobenzamide
CID 62154778

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorocyclohexyl)methyl]-2-methyl-5-nitrobenzamide?
The IUPAC name of N-[(2-chlorocyclohexyl)methyl]-2-methyl-5-nitrobenzamide (CID 114301566) is N-[(2-chlorocyclohexyl)methyl]-2-methyl-5-nitrobenzamide.
What is the SMILES notation for N-[(2-chlorocyclohexyl)methyl]-2-methyl-5-nitrobenzamide?
The canonical SMILES for N-[(2-chlorocyclohexyl)methyl]-2-methyl-5-nitrobenzamide is Cc1ccc([N+](=O)[O-])cc1C(=O)NCC1CCCCC1Cl.
What is the InChIKey of N-[(2-chlorocyclohexyl)methyl]-2-methyl-5-nitrobenzamide?
The InChIKey is PWIAOWQANQIHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O3/c1-10-6-7-12(18(20)21)8-13(10)15(19)17-9-11-4-2-3-5-14(11)16/h6-8,11,14H,2-5,9H2,1H3,(H,17,19).
What are the key properties of N-[(2-chlorocyclohexyl)methyl]-2-methyl-5-nitrobenzamide?
N-[(2-chlorocyclohexyl)methyl]-2-methyl-5-nitrobenzamide has a molecular weight of 310.78 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorocyclohexyl)methyl]-2-methyl-5-nitrobenzamide is sourced from PubChem (CID 114301566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).