N-[1-(bromomethyl)cyclopentyl]-5-methyl-2-nitrobenzamide

C14H17BrN2O3 — CID 114311439

IUPACN-[1-(bromomethyl)cyclopentyl]-5-methyl-2-nitrobenzamide
SMILESCc1ccc([N+](=O)[O-])c(C(=O)NC2(CBr)CCCC2)c1
InChIInChI=1S/C14H17BrN2O3/c1-10-4-5-12(17(19)20)11(8-10)13(18)16-14(9-15)6-2-3-7-14/h4-5,8H,2-3,6-7,9H2,1H3,(H,16,18)
InChIKeyKBZKGECWYPJKME-UHFFFAOYSA-N
MW341.21 g/mol
LogP3.34
Rot. Bonds4

About N-[1-(bromomethyl)cyclopentyl]-5-methyl-2-nitrobenzamide

N-[1-(bromomethyl)cyclopentyl]-5-methyl-2-nitrobenzamide (PubChem CID 114311439) has the molecular formula C14H17BrN2O3 and a molecular weight of 341.21 g/mol. Its IUPAC name is N-[1-(bromomethyl)cyclopentyl]-5-methyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(bromomethyl)cyclopentyl]-5-methyl-2-nitrobenzamide
PubChem CID114311439
Molecular FormulaC14H17BrN2O3
Molecular Weight341.21 g/mol
Exact Mass340.04
IUPAC NameN-[1-(bromomethyl)cyclopentyl]-5-methyl-2-nitrobenzamide
SMILESCc1ccc([N+](=O)[O-])c(C(=O)NC2(CBr)CCCC2)c1
InChIInChI=1S/C14H17BrN2O3/c1-10-4-5-12(17(19)20)11(8-10)13(18)16-14(9-15)6-2-3-7-14/h4-5,8H,2-3,6-7,9H2,1H3,(H,16,18)
InChIKeyKBZKGECWYPJKME-UHFFFAOYSA-N
XLogP3.34
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 53.34
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-[1-(bromomethyl)cyclopentyl]-2,4-dimethylbenzamide
CID 114311355
N-[4-(hydroxymethyl)oxan-4-yl]-5-methyl-2-nitrobenzamide
CID 106297438
N-[1-(bromomethyl)cyclopentyl]-2-methyl-4-nitrobenzamide
CID 114311554
N-[1-(bromomethyl)cyclohexyl]-4-nitrobenzamide
CID 114314124
N-[1-(bromomethyl)cyclopropyl]-2,5-difluoro-3-nitrobenzamide
CID 107123554
N-[1-(bromomethyl)cyclopentyl]-5-chloro-2-methylbenzamide
CID 82890509
N-cyclopentyl-5-methyl-2-nitrobenzamide
CID 65462834
2-bromo-N-[1-(chloromethyl)cyclopentyl]-5-methylbenzamide
CID 114300743
N-[3-(hydroxymethyl)pentan-3-yl]-5-methyl-2-nitrobenzamide
CID 65463249
2-[1-[(2-hydroxy-5-methylbenzoyl)amino]cyclopentyl]acetic acid
CID 64672001
2-bromo-N-[1-(bromomethyl)-3-methylcyclohexyl]-5-methylbenzamide
CID 114314843
5-methyl-N-(2-methylbutyl)-2-nitrobenzamide
CID 117062719

Frequently Asked Questions

What is the IUPAC name of N-[1-(bromomethyl)cyclopentyl]-5-methyl-2-nitrobenzamide?
The IUPAC name of N-[1-(bromomethyl)cyclopentyl]-5-methyl-2-nitrobenzamide (CID 114311439) is N-[1-(bromomethyl)cyclopentyl]-5-methyl-2-nitrobenzamide.
What is the SMILES notation for N-[1-(bromomethyl)cyclopentyl]-5-methyl-2-nitrobenzamide?
The canonical SMILES for N-[1-(bromomethyl)cyclopentyl]-5-methyl-2-nitrobenzamide is Cc1ccc([N+](=O)[O-])c(C(=O)NC2(CBr)CCCC2)c1.
What is the InChIKey of N-[1-(bromomethyl)cyclopentyl]-5-methyl-2-nitrobenzamide?
The InChIKey is KBZKGECWYPJKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O3/c1-10-4-5-12(17(19)20)11(8-10)13(18)16-14(9-15)6-2-3-7-14/h4-5,8H,2-3,6-7,9H2,1H3,(H,16,18).
What are the key properties of N-[1-(bromomethyl)cyclopentyl]-5-methyl-2-nitrobenzamide?
N-[1-(bromomethyl)cyclopentyl]-5-methyl-2-nitrobenzamide has a molecular weight of 341.21 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(bromomethyl)cyclopentyl]-5-methyl-2-nitrobenzamide is sourced from PubChem (CID 114311439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).