cyclopentyl-[3-(2,6-dichloro-4-nitroanilino)pyrrolidin-1-yl]methanone

C16H19Cl2N3O3 — CID 133492676

IUPACcyclopentyl-[3-(2,6-dichloro-4-nitroanilino)pyrrolidin-1-yl]methanone
SMILESO=C(C1CCCC1)N1CCC(Nc2c(Cl)cc([N+](=O)[O-])cc2Cl)C1
InChIInChI=1S/C16H19Cl2N3O3/c17-13-7-12(21(23)24)8-14(18)15(13)19-11-5-6-20(9-11)16(22)10-3-1-2-4-10/h7-8,10-11,19H,1-6,9H2
InChIKeyXAHIFCCNPGRPAB-UHFFFAOYSA-N
MW372.25 g/mol
LogP4.10
Rot. Bonds4

About cyclopentyl-[3-(2,6-dichloro-4-nitroanilino)pyrrolidin-1-yl]methanone

cyclopentyl-[3-(2,6-dichloro-4-nitroanilino)pyrrolidin-1-yl]methanone (PubChem CID 133492676) has the molecular formula C16H19Cl2N3O3 and a molecular weight of 372.25 g/mol. Its IUPAC name is cyclopentyl-[3-(2,6-dichloro-4-nitroanilino)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namecyclopentyl-[3-(2,6-dichloro-4-nitroanilino)pyrrolidin-1-yl]methanone
PubChem CID133492676
Molecular FormulaC16H19Cl2N3O3
Molecular Weight372.25 g/mol
Exact Mass371.08
IUPAC Namecyclopentyl-[3-(2,6-dichloro-4-nitroanilino)pyrrolidin-1-yl]methanone
SMILESO=C(C1CCCC1)N1CCC(Nc2c(Cl)cc([N+](=O)[O-])cc2Cl)C1
InChIInChI=1S/C16H19Cl2N3O3/c17-13-7-12(21(23)24)8-14(18)15(13)19-11-5-6-20(9-11)16(22)10-3-1-2-4-10/h7-8,10-11,19H,1-6,9H2
InChIKeyXAHIFCCNPGRPAB-UHFFFAOYSA-N
XLogP4.10
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.25
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]carbamoyl]-5-nitrobenzoic acid
CID 120550986
cyclopentyl-[3-[(6-nitroquinolin-2-yl)amino]pyrrolidin-1-yl]methanone
CID 133366889
methyl 2-chloro-4-[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-5-nitrobenzoate
CID 133369236
[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]-cyclopentylmethanone
CID 38390813
2-(2,6-dichloro-4-nitroanilino)cycloheptan-1-ol
CID 106891661
[3-[(6-chloro-2-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-cyclopentylmethanone
CID 133367003
2-bromo-6-chloro-N-cyclohexyl-4-nitroaniline
CID 50879522
[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]-piperidin-3-ylmethanone
CID 119890597
1-(2,6-dichloro-4-nitrophenyl)piperidine-3-carboxylic acid
CID 106891078
3-chloro-6-[[1-(cyclopentanecarbonyl)pyrrolidin-3-yl]amino]pyridine-2-carbonitrile
CID 133366780
3-chloro-5-nitro-2-(oxan-3-ylamino)benzoic acid
CID 107190717
4-[4-(2-chloro-4-nitrobenzoyl)piperazine-1-carbonyl]piperidine-1-carboxylic acid
CID 155098695

Frequently Asked Questions

What is the IUPAC name of cyclopentyl-[3-(2,6-dichloro-4-nitroanilino)pyrrolidin-1-yl]methanone?
The IUPAC name of cyclopentyl-[3-(2,6-dichloro-4-nitroanilino)pyrrolidin-1-yl]methanone (CID 133492676) is cyclopentyl-[3-(2,6-dichloro-4-nitroanilino)pyrrolidin-1-yl]methanone.
What is the SMILES notation for cyclopentyl-[3-(2,6-dichloro-4-nitroanilino)pyrrolidin-1-yl]methanone?
The canonical SMILES for cyclopentyl-[3-(2,6-dichloro-4-nitroanilino)pyrrolidin-1-yl]methanone is O=C(C1CCCC1)N1CCC(Nc2c(Cl)cc([N+](=O)[O-])cc2Cl)C1.
What is the InChIKey of cyclopentyl-[3-(2,6-dichloro-4-nitroanilino)pyrrolidin-1-yl]methanone?
The InChIKey is XAHIFCCNPGRPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl2N3O3/c17-13-7-12(21(23)24)8-14(18)15(13)19-11-5-6-20(9-11)16(22)10-3-1-2-4-10/h7-8,10-11,19H,1-6,9H2.
What are the key properties of cyclopentyl-[3-(2,6-dichloro-4-nitroanilino)pyrrolidin-1-yl]methanone?
cyclopentyl-[3-(2,6-dichloro-4-nitroanilino)pyrrolidin-1-yl]methanone has a molecular weight of 372.25 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl-[3-(2,6-dichloro-4-nitroanilino)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 133492676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).