N-[2-(chloromethyl)cyclopentyl]-2,5-difluoro-3-nitrobenzamide

C13H13ClF2N2O3 — CID 106366051

IUPACN-[2-(chloromethyl)cyclopentyl]-2,5-difluoro-3-nitrobenzamide
SMILESO=C(NC1CCCC1CCl)c1cc(F)cc([N+](=O)[O-])c1F
InChIInChI=1S/C13H13ClF2N2O3/c14-6-7-2-1-3-10(7)17-13(19)9-4-8(15)5-11(12(9)16)18(20)21/h4-5,7,10H,1-3,6H2,(H,17,19)
InChIKeyDPNZVJOKJSJSLN-UHFFFAOYSA-N
MW318.71 g/mol
LogP3.01
Rot. Bonds4

About N-[2-(chloromethyl)cyclopentyl]-2,5-difluoro-3-nitrobenzamide

N-[2-(chloromethyl)cyclopentyl]-2,5-difluoro-3-nitrobenzamide (PubChem CID 106366051) has the molecular formula C13H13ClF2N2O3 and a molecular weight of 318.71 g/mol. Its IUPAC name is N-[2-(chloromethyl)cyclopentyl]-2,5-difluoro-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(chloromethyl)cyclopentyl]-2,5-difluoro-3-nitrobenzamide
PubChem CID106366051
Molecular FormulaC13H13ClF2N2O3
Molecular Weight318.71 g/mol
Exact Mass318.06
IUPAC NameN-[2-(chloromethyl)cyclopentyl]-2,5-difluoro-3-nitrobenzamide
SMILESO=C(NC1CCCC1CCl)c1cc(F)cc([N+](=O)[O-])c1F
InChIInChI=1S/C13H13ClF2N2O3/c14-6-7-2-1-3-10(7)17-13(19)9-4-8(15)5-11(12(9)16)18(20)21/h4-5,7,10H,1-3,6H2,(H,17,19)
InChIKeyDPNZVJOKJSJSLN-UHFFFAOYSA-N
XLogP3.01
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.71
LogP ≤ 53.01
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

2-amino-N-[2-(aminomethyl)cyclopentyl]-5-fluoro-3-nitrobenzamide;hydrochloride
CID 119602993
N-[2-(chloromethyl)cyclopentyl]-2,5-difluorobenzamide
CID 106365784
N-[2-(aminomethyl)cyclopentyl]-4-fluoro-2-nitrobenzamide;hydrochloride
CID 119601035
N-(2,2-dimethylcyclopropyl)-2,5-difluoro-3-nitrobenzamide
CID 107122006
N-[2-(chloromethyl)cyclopentyl]-4-methyl-3-nitrobenzamide
CID 106365876
N-[2-(chloromethyl)cyclohexyl]-3,5-difluorobenzamide
CID 114179554
5-chloro-N-[2-(chloromethyl)cyclopentyl]-2-fluorobenzamide
CID 106366136
2-bromo-N-[2-(chloromethyl)cyclohexyl]-5-fluorobenzamide
CID 106366697
N-[2-(chloromethyl)cyclohexyl]-2,4,6-trifluorobenzamide
CID 106366629
N-(2-bromocyclopentyl)-4-fluoro-2-nitrobenzamide
CID 113417422
2,5-difluoro-N-hydroxy-3-nitrobenzamide
CID 107122467
N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,5-difluoro-3-nitrobenzamide
CID 107867708

Frequently Asked Questions

What is the IUPAC name of N-[2-(chloromethyl)cyclopentyl]-2,5-difluoro-3-nitrobenzamide?
The IUPAC name of N-[2-(chloromethyl)cyclopentyl]-2,5-difluoro-3-nitrobenzamide (CID 106366051) is N-[2-(chloromethyl)cyclopentyl]-2,5-difluoro-3-nitrobenzamide.
What is the SMILES notation for N-[2-(chloromethyl)cyclopentyl]-2,5-difluoro-3-nitrobenzamide?
The canonical SMILES for N-[2-(chloromethyl)cyclopentyl]-2,5-difluoro-3-nitrobenzamide is O=C(NC1CCCC1CCl)c1cc(F)cc([N+](=O)[O-])c1F.
What is the InChIKey of N-[2-(chloromethyl)cyclopentyl]-2,5-difluoro-3-nitrobenzamide?
The InChIKey is DPNZVJOKJSJSLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF2N2O3/c14-6-7-2-1-3-10(7)17-13(19)9-4-8(15)5-11(12(9)16)18(20)21/h4-5,7,10H,1-3,6H2,(H,17,19).
What are the key properties of N-[2-(chloromethyl)cyclopentyl]-2,5-difluoro-3-nitrobenzamide?
N-[2-(chloromethyl)cyclopentyl]-2,5-difluoro-3-nitrobenzamide has a molecular weight of 318.71 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(chloromethyl)cyclopentyl]-2,5-difluoro-3-nitrobenzamide is sourced from PubChem (CID 106366051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).