N-[[1-(chloromethyl)cyclopropyl]methyl]-2-methyl-5-nitrobenzamide

C13H15ClN2O3 — CID 115456069

IUPACN-[[1-(chloromethyl)cyclopropyl]methyl]-2-methyl-5-nitrobenzamide
SMILESCc1ccc([N+](=O)[O-])cc1C(=O)NCC1(CCl)CC1
InChIInChI=1S/C13H15ClN2O3/c1-9-2-3-10(16(18)19)6-11(9)12(17)15-8-13(7-14)4-5-13/h2-3,6H,4-5,7-8H2,1H3,(H,15,17)
InChIKeyVDMUPJYTIBMNJX-UHFFFAOYSA-N
MW282.73 g/mol
LogP2.65
Rot. Bonds5

About N-[[1-(chloromethyl)cyclopropyl]methyl]-2-methyl-5-nitrobenzamide

N-[[1-(chloromethyl)cyclopropyl]methyl]-2-methyl-5-nitrobenzamide (PubChem CID 115456069) has the molecular formula C13H15ClN2O3 and a molecular weight of 282.73 g/mol. Its IUPAC name is N-[[1-(chloromethyl)cyclopropyl]methyl]-2-methyl-5-nitrobenzamide.

Molecular Properties

Compound NameN-[[1-(chloromethyl)cyclopropyl]methyl]-2-methyl-5-nitrobenzamide
PubChem CID115456069
Molecular FormulaC13H15ClN2O3
Molecular Weight282.73 g/mol
Exact Mass282.08
IUPAC NameN-[[1-(chloromethyl)cyclopropyl]methyl]-2-methyl-5-nitrobenzamide
SMILESCc1ccc([N+](=O)[O-])cc1C(=O)NCC1(CCl)CC1
InChIInChI=1S/C13H15ClN2O3/c1-9-2-3-10(16(18)19)6-11(9)12(17)15-8-13(7-14)4-5-13/h2-3,6H,4-5,7-8H2,1H3,(H,15,17)
InChIKeyVDMUPJYTIBMNJX-UHFFFAOYSA-N
XLogP2.65
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 52.65
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

5-bromo-N-[[1-(chloromethyl)cyclopropyl]methyl]-2-methylbenzamide
CID 115455960
N-[[1-(bromomethyl)cyclopropyl]methyl]-2-methyl-4-nitrobenzamide
CID 113313569
N-[[1-(chloromethyl)cyclopentyl]methyl]-5-fluoro-2-methylbenzamide
CID 113294793
N-(2-chloropropyl)-2-methyl-5-nitrobenzamide
CID 114296579
2-chloro-N-[(1-methylcyclopentyl)methyl]-5-nitrobenzamide
CID 63821949
2-methyl-N-[3-(methylamino)propyl]-5-nitrobenzamide;hydrochloride
CID 119430057
N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-methoxy-4-nitrobenzamide
CID 114758144
2-chloro-N-[[1-(2-methoxyethyl)cyclopropyl]methyl]-4-nitrobenzamide
CID 103801673
2-bromo-N-[(1-ethylcyclopentyl)methyl]-5-nitrobenzamide
CID 103766411
N-(5-chloro-4-methylpentyl)-2-methyl-5-nitrobenzamide
CID 106156713
N-(2-aminopropyl)-2-methyl-5-nitrobenzamide
CID 63732523
2-bromo-N-[(1-methylcyclopentyl)methyl]-5-nitrobenzamide
CID 63823221

Frequently Asked Questions

What is the IUPAC name of N-[[1-(chloromethyl)cyclopropyl]methyl]-2-methyl-5-nitrobenzamide?
The IUPAC name of N-[[1-(chloromethyl)cyclopropyl]methyl]-2-methyl-5-nitrobenzamide (CID 115456069) is N-[[1-(chloromethyl)cyclopropyl]methyl]-2-methyl-5-nitrobenzamide.
What is the SMILES notation for N-[[1-(chloromethyl)cyclopropyl]methyl]-2-methyl-5-nitrobenzamide?
The canonical SMILES for N-[[1-(chloromethyl)cyclopropyl]methyl]-2-methyl-5-nitrobenzamide is Cc1ccc([N+](=O)[O-])cc1C(=O)NCC1(CCl)CC1.
What is the InChIKey of N-[[1-(chloromethyl)cyclopropyl]methyl]-2-methyl-5-nitrobenzamide?
The InChIKey is VDMUPJYTIBMNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O3/c1-9-2-3-10(16(18)19)6-11(9)12(17)15-8-13(7-14)4-5-13/h2-3,6H,4-5,7-8H2,1H3,(H,15,17).
What are the key properties of N-[[1-(chloromethyl)cyclopropyl]methyl]-2-methyl-5-nitrobenzamide?
N-[[1-(chloromethyl)cyclopropyl]methyl]-2-methyl-5-nitrobenzamide has a molecular weight of 282.73 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(chloromethyl)cyclopropyl]methyl]-2-methyl-5-nitrobenzamide is sourced from PubChem (CID 115456069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).