N-[[2-(bromomethyl)cyclopentyl]methyl]-3-methyl-2-nitrobenzamide

C15H19BrN2O3 — CID 114317241

IUPACN-[[2-(bromomethyl)cyclopentyl]methyl]-3-methyl-2-nitrobenzamide
SMILESCc1cccc(C(=O)NCC2CCCC2CBr)c1[N+](=O)[O-]
InChIInChI=1S/C15H19BrN2O3/c1-10-4-2-7-13(14(10)18(20)21)15(19)17-9-12-6-3-5-11(12)8-16/h2,4,7,11-12H,3,5-6,8-9H2,1H3,(H,17,19)
InChIKeyKFSVVCYMSRABQX-UHFFFAOYSA-N
MW355.23 g/mol
LogP3.44
Rot. Bonds5

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

N-[[2-(bromomethyl)cyclopentyl]methyl]-3-methyl-2-nitrobenzamide (PubChem CID 114317241) has the molecular formula C15H19BrN2O3 and a molecular weight of 355.23 g/mol. Its IUPAC name is N-[[2-(bromomethyl)cyclopentyl]methyl]-3-methyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-[[2-(bromomethyl)cyclopentyl]methyl]-3-methyl-2-nitrobenzamide
PubChem CID114317241
Molecular FormulaC15H19BrN2O3
Molecular Weight355.23 g/mol
Exact Mass354.06
IUPAC NameN-[[2-(bromomethyl)cyclopentyl]methyl]-3-methyl-2-nitrobenzamide
SMILESCc1cccc(C(=O)NCC2CCCC2CBr)c1[N+](=O)[O-]
InChIInChI=1S/C15H19BrN2O3/c1-10-4-2-7-13(14(10)18(20)21)15(19)17-9-12-6-3-5-11(12)8-16/h2,4,7,11-12H,3,5-6,8-9H2,1H3,(H,17,19)
InChIKeyKFSVVCYMSRABQX-UHFFFAOYSA-N
XLogP3.44
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 53.44
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

3-methyl-2-nitro-N-(pyrrolidin-2-ylmethyl)benzamide
CID 62540214
N-[(3-hydroxycyclopentyl)methyl]-3-methyl-2-nitrobenzamide
CID 103280585
3-methyl-2-nitro-N-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)benzamide
CID 18284036
3-bromo-N-[[2-(bromomethyl)cyclohexyl]methyl]-2-methylbenzamide
CID 114317339
N-[[2-(bromomethyl)cyclopentyl]methyl]naphthalene-1-carboxamide
CID 114317019
N-[[2-(bromomethyl)cyclohexyl]methyl]-3-chloro-2-methylbenzamide
CID 107100189
N-[2-(2-bromoethoxy)ethyl]-3-methyl-2-nitrobenzamide
CID 114309493
N-cyclopentyl-3-methyl-2-nitrobenzamide
CID 890353
N-(6-bromohexyl)-3-methyl-2-nitrobenzamide
CID 107847503
3-methyl-N-[2-(methylamino)propyl]-2-nitrobenzamide;hydrochloride
CID 120828085
N-[[2-(bromomethyl)cyclohexyl]methyl]-2-chlorobenzamide
CID 114317422
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methyl-2-nitrobenzamide
CID 7924835

Frequently Asked Questions

What is the IUPAC name of N-[[2-(bromomethyl)cyclopentyl]methyl]-3-methyl-2-nitrobenzamide?
The IUPAC name of N-[[2-(bromomethyl)cyclopentyl]methyl]-3-methyl-2-nitrobenzamide (CID 114317241) is N-[[2-(bromomethyl)cyclopentyl]methyl]-3-methyl-2-nitrobenzamide.
What is the SMILES notation for N-[[2-(bromomethyl)cyclopentyl]methyl]-3-methyl-2-nitrobenzamide?
The canonical SMILES for N-[[2-(bromomethyl)cyclopentyl]methyl]-3-methyl-2-nitrobenzamide is Cc1cccc(C(=O)NCC2CCCC2CBr)c1[N+](=O)[O-].
What is the InChIKey of N-[[2-(bromomethyl)cyclopentyl]methyl]-3-methyl-2-nitrobenzamide?
The InChIKey is KFSVVCYMSRABQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O3/c1-10-4-2-7-13(14(10)18(20)21)15(19)17-9-12-6-3-5-11(12)8-16/h2,4,7,11-12H,3,5-6,8-9H2,1H3,(H,17,19).
What are the key properties of N-[[2-(bromomethyl)cyclopentyl]methyl]-3-methyl-2-nitrobenzamide?
N-[[2-(bromomethyl)cyclopentyl]methyl]-3-methyl-2-nitrobenzamide has a molecular weight of 355.23 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(bromomethyl)cyclopentyl]methyl]-3-methyl-2-nitrobenzamide is sourced from PubChem (CID 114317241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).