N-[2-(chloromethyl)cyclopentyl]-4-methyl-3-nitrobenzamide

C14H17ClN2O3 — CID 106365876

IUPACN-[2-(chloromethyl)cyclopentyl]-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)NC2CCCC2CCl)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17ClN2O3/c1-9-5-6-10(7-13(9)17(19)20)14(18)16-12-4-2-3-11(12)8-15/h5-7,11-12H,2-4,8H2,1H3,(H,16,18)
InChIKeyCHNUYIPQIUFKIE-UHFFFAOYSA-N
MW296.75 g/mol
LogP3.04
Rot. Bonds4

About N-[2-(chloromethyl)cyclopentyl]-4-methyl-3-nitrobenzamide

N-[2-(chloromethyl)cyclopentyl]-4-methyl-3-nitrobenzamide (PubChem CID 106365876) has the molecular formula C14H17ClN2O3 and a molecular weight of 296.75 g/mol. Its IUPAC name is N-[2-(chloromethyl)cyclopentyl]-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(chloromethyl)cyclopentyl]-4-methyl-3-nitrobenzamide
PubChem CID106365876
Molecular FormulaC14H17ClN2O3
Molecular Weight296.75 g/mol
Exact Mass296.09
IUPAC NameN-[2-(chloromethyl)cyclopentyl]-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)NC2CCCC2CCl)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17ClN2O3/c1-9-5-6-10(7-13(9)17(19)20)14(18)16-12-4-2-3-11(12)8-15/h5-7,11-12H,2-4,8H2,1H3,(H,16,18)
InChIKeyCHNUYIPQIUFKIE-UHFFFAOYSA-N
XLogP3.04
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 53.04
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

4-methyl-N-[(1R,2S)-2-methylcyclohexyl]-3-nitrobenzamide
CID 2640742
4-amino-N-[2-(aminomethyl)cyclopentyl]-3-nitrobenzamide;hydrochloride
CID 119604801
4-chloro-N-[2-[(4-chloro-3-nitrobenzoyl)amino]cyclohexyl]-3-nitrobenzamide
CID 3385359
3,4-dichloro-N-[2-(chloromethyl)cyclohexyl]benzamide
CID 106366901
N-[2-(chloromethyl)cyclopentyl]-2,5-difluoro-3-nitrobenzamide
CID 106366051
N-[2-(aminomethyl)cyclohexyl]-4-(cyclopropylamino)-3-nitrobenzamide;hydrochloride
CID 119610250
4-methyl-3-nitro-N-pyrrolidin-3-ylbenzamide
CID 55068272
4-(4-acetylpiperazin-1-yl)-N-[2-(aminomethyl)cyclopentyl]-3-nitrobenzamide
CID 119601416
N-[2-(chloromethyl)cyclopentyl]-3-fluoro-4-methoxybenzamide
CID 106366034
N-[2-(chloromethyl)cyclopentyl]benzamide
CID 106365726
N-[2-(chloromethyl)cyclopentyl]-4-propan-2-ylbenzamide
CID 114179364
N-(3-aminocyclobutyl)-4-methyl-3-nitrobenzamide
CID 43595120

Frequently Asked Questions

What is the IUPAC name of N-[2-(chloromethyl)cyclopentyl]-4-methyl-3-nitrobenzamide?
The IUPAC name of N-[2-(chloromethyl)cyclopentyl]-4-methyl-3-nitrobenzamide (CID 106365876) is N-[2-(chloromethyl)cyclopentyl]-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[2-(chloromethyl)cyclopentyl]-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-[2-(chloromethyl)cyclopentyl]-4-methyl-3-nitrobenzamide is Cc1ccc(C(=O)NC2CCCC2CCl)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-(chloromethyl)cyclopentyl]-4-methyl-3-nitrobenzamide?
The InChIKey is CHNUYIPQIUFKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O3/c1-9-5-6-10(7-13(9)17(19)20)14(18)16-12-4-2-3-11(12)8-15/h5-7,11-12H,2-4,8H2,1H3,(H,16,18).
What are the key properties of N-[2-(chloromethyl)cyclopentyl]-4-methyl-3-nitrobenzamide?
N-[2-(chloromethyl)cyclopentyl]-4-methyl-3-nitrobenzamide has a molecular weight of 296.75 g/mol, XLogP of 3.04, 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]-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 106365876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).