[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-cyclopentyl-dimethylazanium

C15H21ClN3O3+ — CID 8875505

IUPAC[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-cyclopentyl-dimethylazanium
SMILESC[N+](C)(CC(=O)Nc1ccc([N+](=O)[O-])cc1Cl)C1CCCC1
InChIInChI=1S/C15H20ClN3O3/c1-19(2,12-5-3-4-6-12)10-15(20)17-14-8-7-11(18(21)22)9-13(14)16/h7-9,12H,3-6,10H2,1-2H3/p+1
InChIKeySADUZWSDDNUOQZ-UHFFFAOYSA-O
MW326.80 g/mol
LogP3.21
Rot. Bonds5

About [2-(2-chloro-4-nitroanilino)-2-oxoethyl]-cyclopentyl-dimethylazanium

[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-cyclopentyl-dimethylazanium (PubChem CID 8875505) has the molecular formula C15H21ClN3O3+ and a molecular weight of 326.80 g/mol. Its IUPAC name is [2-(2-chloro-4-nitroanilino)-2-oxoethyl]-cyclopentyl-dimethylazanium.

Molecular Properties

Compound Name[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-cyclopentyl-dimethylazanium
PubChem CID8875505
Molecular FormulaC15H21ClN3O3+
Molecular Weight326.80 g/mol
Exact Mass326.13
IUPAC Name[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-cyclopentyl-dimethylazanium
SMILESC[N+](C)(CC(=O)Nc1ccc([N+](=O)[O-])cc1Cl)C1CCCC1
InChIInChI=1S/C15H20ClN3O3/c1-19(2,12-5-3-4-6-12)10-15(20)17-14-8-7-11(18(21)22)9-13(14)16/h7-9,12H,3-6,10H2,1-2H3/p+1
InChIKeySADUZWSDDNUOQZ-UHFFFAOYSA-O
XLogP3.21
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.80
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-chloro-4-nitrophenyl)acetamide
CID 11940822
N-(2-chloro-4-nitrophenyl)-2-(methylamino)acetamide
CID 43218215
N-(2-chloro-4-nitrophenyl)-2-[(3R)-3-methylpiperidin-1-yl]acetamide
CID 7409437
2-[(2-tert-butylcyclohexyl)amino]-N-(2-chloro-4-nitrophenyl)acetamide
CID 56542477
N-(2-chloro-4-nitrophenyl)-2-(cyclopropylmethylamino)acetamide
CID 60868352
N-(2-chloro-4-nitrophenyl)-2-(4-methylpiperazin-1-yl)acetamide
CID 2892723
[2-(2-chloro-5-nitroanilino)-2-oxoethyl]-trimethylazanium chloride
CID 11098862
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-cyclohexylpropanoate
CID 7840698
N-(2-chloro-4-nitrophenyl)-4-hydroxypentanamide
CID 79200154
2-(tert-butylamino)-N-(2-chloro-4-nitrophenyl)acetamide
CID 27150066
(2S)-N-(2-chloro-4-nitrophenyl)oxolane-2-carboxamide
CID 7306357
2-amino-N-(2-chloro-4-nitrophenyl)-2-cyclopropylpropanamide
CID 54925136

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-nitroanilino)-2-oxoethyl]-cyclopentyl-dimethylazanium?
The IUPAC name of [2-(2-chloro-4-nitroanilino)-2-oxoethyl]-cyclopentyl-dimethylazanium (CID 8875505) is [2-(2-chloro-4-nitroanilino)-2-oxoethyl]-cyclopentyl-dimethylazanium.
What is the SMILES notation for [2-(2-chloro-4-nitroanilino)-2-oxoethyl]-cyclopentyl-dimethylazanium?
The canonical SMILES for [2-(2-chloro-4-nitroanilino)-2-oxoethyl]-cyclopentyl-dimethylazanium is C[N+](C)(CC(=O)Nc1ccc([N+](=O)[O-])cc1Cl)C1CCCC1.
What is the InChIKey of [2-(2-chloro-4-nitroanilino)-2-oxoethyl]-cyclopentyl-dimethylazanium?
The InChIKey is SADUZWSDDNUOQZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H20ClN3O3/c1-19(2,12-5-3-4-6-12)10-15(20)17-14-8-7-11(18(21)22)9-13(14)16/h7-9,12H,3-6,10H2,1-2H3/p+1.
What are the key properties of [2-(2-chloro-4-nitroanilino)-2-oxoethyl]-cyclopentyl-dimethylazanium?
[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-cyclopentyl-dimethylazanium has a molecular weight of 326.80 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4-nitroanilino)-2-oxoethyl]-cyclopentyl-dimethylazanium is sourced from PubChem (CID 8875505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).