N-[(3-bromocyclopentyl)methyl]-3-methoxy-4-nitrobenzamide

C14H17BrN2O4 — CID 106128710

IUPACN-[(3-bromocyclopentyl)methyl]-3-methoxy-4-nitrobenzamide
SMILESCOc1cc(C(=O)NCC2CCC(Br)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H17BrN2O4/c1-21-13-7-10(3-5-12(13)17(19)20)14(18)16-8-9-2-4-11(15)6-9/h3,5,7,9,11H,2,4,6,8H2,1H3,(H,16,18)
InChIKeyGSRWQYLNTOFZPC-UHFFFAOYSA-N
MW357.20 g/mol
LogP2.90
Rot. Bonds5

About N-[(3-bromocyclopentyl)methyl]-3-methoxy-4-nitrobenzamide

N-[(3-bromocyclopentyl)methyl]-3-methoxy-4-nitrobenzamide (PubChem CID 106128710) has the molecular formula C14H17BrN2O4 and a molecular weight of 357.20 g/mol. Its IUPAC name is N-[(3-bromocyclopentyl)methyl]-3-methoxy-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(3-bromocyclopentyl)methyl]-3-methoxy-4-nitrobenzamide
PubChem CID106128710
Molecular FormulaC14H17BrN2O4
Molecular Weight357.20 g/mol
Exact Mass356.04
IUPAC NameN-[(3-bromocyclopentyl)methyl]-3-methoxy-4-nitrobenzamide
SMILESCOc1cc(C(=O)NCC2CCC(Br)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H17BrN2O4/c1-21-13-7-10(3-5-12(13)17(19)20)14(18)16-8-9-2-4-11(15)6-9/h3,5,7,9,11H,2,4,6,8H2,1H3,(H,16,18)
InChIKeyGSRWQYLNTOFZPC-UHFFFAOYSA-N
XLogP2.90
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.20
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-bromocyclopentyl)methyl]-3-methoxy-4-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-[(3-bromocyclopentyl)methyl]-3-methoxy-4-methylbenzamide
CID 106128639
N-[(3-bromocyclopentyl)methyl]-3,4-dimethylbenzamide
CID 114147220
3-methoxy-4-nitro-N-(piperidin-2-ylmethyl)benzamide
CID 115736888
3-methoxy-4-nitro-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride
CID 119512053
N-[(3-bromocyclopentyl)methyl]-2,6-dimethoxybenzamide
CID 106128032
N-[2-(cycloheptylamino)ethyl]-3-methoxy-4-nitrobenzamide
CID 119620213
N-(2-chloro-2-cyclopropylethyl)-3-methoxy-4-nitrobenzamide
CID 104784801
N-(3-bromopropyl)-3-methoxy-4-nitrobenzamide
CID 104783553
N-[(3-chlorocyclopentyl)methyl]-3-methyl-4-nitrobenzamide
CID 106126889
N-[2-(cycloheptylamino)ethyl]-3-methoxy-4-nitrobenzamide;hydrochloride
CID 119620212
N-(2-bromocyclopentyl)-3-methoxy-4-nitrobenzamide
CID 104783556
N-[(3-bromocyclopentyl)methyl]-2-methoxybenzamide
CID 106128171

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromocyclopentyl)methyl]-3-methoxy-4-nitrobenzamide?
The IUPAC name of N-[(3-bromocyclopentyl)methyl]-3-methoxy-4-nitrobenzamide (CID 106128710) is N-[(3-bromocyclopentyl)methyl]-3-methoxy-4-nitrobenzamide.
What is the SMILES notation for N-[(3-bromocyclopentyl)methyl]-3-methoxy-4-nitrobenzamide?
The canonical SMILES for N-[(3-bromocyclopentyl)methyl]-3-methoxy-4-nitrobenzamide is COc1cc(C(=O)NCC2CCC(Br)C2)ccc1[N+](=O)[O-].
What is the InChIKey of N-[(3-bromocyclopentyl)methyl]-3-methoxy-4-nitrobenzamide?
The InChIKey is GSRWQYLNTOFZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O4/c1-21-13-7-10(3-5-12(13)17(19)20)14(18)16-8-9-2-4-11(15)6-9/h3,5,7,9,11H,2,4,6,8H2,1H3,(H,16,18).
What are the key properties of N-[(3-bromocyclopentyl)methyl]-3-methoxy-4-nitrobenzamide?
N-[(3-bromocyclopentyl)methyl]-3-methoxy-4-nitrobenzamide has a molecular weight of 357.20 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromocyclopentyl)methyl]-3-methoxy-4-nitrobenzamide is sourced from PubChem (CID 106128710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).