N-[3-(chloromethyl)pentan-3-yl]-2-nitrobenzamide

C13H17ClN2O3 — CID 114304453

IUPACN-[3-(chloromethyl)pentan-3-yl]-2-nitrobenzamide
SMILESCCC(CC)(CCl)NC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H17ClN2O3/c1-3-13(4-2,9-14)15-12(17)10-7-5-6-8-11(10)16(18)19/h5-8H,3-4,9H2,1-2H3,(H,15,17)
InChIKeyOUZDNXZSESNURP-UHFFFAOYSA-N
MW284.74 g/mol
LogP3.12
Rot. Bonds6

About N-[3-(chloromethyl)pentan-3-yl]-2-nitrobenzamide

N-[3-(chloromethyl)pentan-3-yl]-2-nitrobenzamide (PubChem CID 114304453) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is N-[3-(chloromethyl)pentan-3-yl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(chloromethyl)pentan-3-yl]-2-nitrobenzamide
PubChem CID114304453
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC NameN-[3-(chloromethyl)pentan-3-yl]-2-nitrobenzamide
SMILESCCC(CC)(CCl)NC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H17ClN2O3/c1-3-13(4-2,9-14)15-12(17)10-7-5-6-8-11(10)16(18)19/h5-8H,3-4,9H2,1-2H3,(H,15,17)
InChIKeyOUZDNXZSESNURP-UHFFFAOYSA-N
XLogP3.12
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 53.12
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'}

Analyze N-[3-(chloromethyl)pentan-3-yl]-2-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-nitrobenzamide
CID 107845705
N-[2-(chloromethyl)-2-ethylbutyl]-2-nitrobenzamide
CID 106253832
N-[3-(chloromethyl)pentan-3-yl]-2-ethylbenzamide
CID 114304484
N-(1-hydroxy-2-methylbutan-2-yl)-2-nitrobenzamide
CID 64557384
2-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-6-nitrobenzamide
CID 107867433
N-[1-chloro-2-(chloromethyl)butan-2-yl]-4,5-difluoro-2-nitrobenzamide
CID 107867431
N-(1-bromo-3-methylpentan-3-yl)-2-nitrobenzamide
CID 106169348
N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,5-difluoro-3-nitrobenzamide
CID 107867708
N-[3-(aminomethyl)pentan-3-yl]-2-methyl-3-nitrobenzamide;hydrochloride
CID 119569053
N'-tert-butyl-2-nitrobenzohydrazide
CID 15617770
N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,3-difluorobenzamide
CID 114010884
ethyl N-(2-nitrobenzoyl)carbamate
CID 154155950

Frequently Asked Questions

What is the IUPAC name of N-[3-(chloromethyl)pentan-3-yl]-2-nitrobenzamide?
The IUPAC name of N-[3-(chloromethyl)pentan-3-yl]-2-nitrobenzamide (CID 114304453) is N-[3-(chloromethyl)pentan-3-yl]-2-nitrobenzamide.
What is the SMILES notation for N-[3-(chloromethyl)pentan-3-yl]-2-nitrobenzamide?
The canonical SMILES for N-[3-(chloromethyl)pentan-3-yl]-2-nitrobenzamide is CCC(CC)(CCl)NC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[3-(chloromethyl)pentan-3-yl]-2-nitrobenzamide?
The InChIKey is OUZDNXZSESNURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-3-13(4-2,9-14)15-12(17)10-7-5-6-8-11(10)16(18)19/h5-8H,3-4,9H2,1-2H3,(H,15,17).
What are the key properties of N-[3-(chloromethyl)pentan-3-yl]-2-nitrobenzamide?
N-[3-(chloromethyl)pentan-3-yl]-2-nitrobenzamide has a molecular weight of 284.74 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(chloromethyl)pentan-3-yl]-2-nitrobenzamide is sourced from PubChem (CID 114304453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).