N-[(3-chlorocyclopentyl)methyl]-3-methyl-4-nitrobenzamide

C14H17ClN2O3 — CID 106126889

IUPACN-[(3-chlorocyclopentyl)methyl]-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)NCC2CCC(Cl)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H17ClN2O3/c1-9-6-11(3-5-13(9)17(19)20)14(18)16-8-10-2-4-12(15)7-10/h3,5-6,10,12H,2,4,7-8H2,1H3,(H,16,18)
InChIKeyGNDXYGHQNHOXQZ-UHFFFAOYSA-N
MW296.75 g/mol
LogP3.04
Rot. Bonds4

About N-[(3-chlorocyclopentyl)methyl]-3-methyl-4-nitrobenzamide

N-[(3-chlorocyclopentyl)methyl]-3-methyl-4-nitrobenzamide (PubChem CID 106126889) has the molecular formula C14H17ClN2O3 and a molecular weight of 296.75 g/mol. Its IUPAC name is N-[(3-chlorocyclopentyl)methyl]-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(3-chlorocyclopentyl)methyl]-3-methyl-4-nitrobenzamide
PubChem CID106126889
Molecular FormulaC14H17ClN2O3
Molecular Weight296.75 g/mol
Exact Mass296.09
IUPAC NameN-[(3-chlorocyclopentyl)methyl]-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)NCC2CCC(Cl)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H17ClN2O3/c1-9-6-11(3-5-13(9)17(19)20)14(18)16-8-10-2-4-12(15)7-10/h3,5-6,10,12H,2,4,7-8H2,1H3,(H,16,18)
InChIKeyGNDXYGHQNHOXQZ-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'}

Analyze N-[(3-chlorocyclopentyl)methyl]-3-methyl-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-hydroxycyclobutyl)methyl]-3-methyl-4-nitrobenzamide
CID 66004258
N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-methyl-4-nitrobenzamide
CID 16895526
N-[(1-ethylpyrrolidin-2-yl)methyl]-3-methyl-4-nitrobenzamide
CID 84926786
N-[(3-chlorocyclopentyl)methyl]-2,6-difluoro-3-nitrobenzamide
CID 106127655
N-[(3-chlorocyclopentyl)methyl]-4-fluoro-2-nitrobenzamide
CID 106127301
N-[(3-chlorocyclopentyl)methyl]naphthalene-2-carboxamide
CID 106126364
N-[(3-bromocyclopentyl)methyl]-3-methoxy-4-nitrobenzamide
CID 106128710
2-[(3-methyl-4-nitrobenzoyl)amino]acetate
CID 2404866
N-(cyclopropylmethyl)-4-(methylamino)-3-nitrobenzamide
CID 33451394
N-(cyclopropylmethyl)-3-hydrazinyl-4-nitrobenzamide
CID 62682327
N-(3-chlorobutyl)-3-methyl-4-nitrobenzamide
CID 114301822
4-chloro-N-[(4-methylcyclohexyl)methyl]-3-nitrobenzamide
CID 61409750

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorocyclopentyl)methyl]-3-methyl-4-nitrobenzamide?
The IUPAC name of N-[(3-chlorocyclopentyl)methyl]-3-methyl-4-nitrobenzamide (CID 106126889) is N-[(3-chlorocyclopentyl)methyl]-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-[(3-chlorocyclopentyl)methyl]-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-[(3-chlorocyclopentyl)methyl]-3-methyl-4-nitrobenzamide is Cc1cc(C(=O)NCC2CCC(Cl)C2)ccc1[N+](=O)[O-].
What is the InChIKey of N-[(3-chlorocyclopentyl)methyl]-3-methyl-4-nitrobenzamide?
The InChIKey is GNDXYGHQNHOXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O3/c1-9-6-11(3-5-13(9)17(19)20)14(18)16-8-10-2-4-12(15)7-10/h3,5-6,10,12H,2,4,7-8H2,1H3,(H,16,18).
What are the key properties of N-[(3-chlorocyclopentyl)methyl]-3-methyl-4-nitrobenzamide?
N-[(3-chlorocyclopentyl)methyl]-3-methyl-4-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-[(3-chlorocyclopentyl)methyl]-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 106126889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).