(5-chloro-2-nitrophenyl)-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone

C14H16Cl2N2O3 — CID 63395892

IUPAC(5-chloro-2-nitrophenyl)-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cc(Cl)ccc1[N+](=O)[O-])N1CCCC1CCCCl
InChIInChI=1S/C14H16Cl2N2O3/c15-7-1-3-11-4-2-8-17(11)14(19)12-9-10(16)5-6-13(12)18(20)21/h5-6,9,11H,1-4,7-8H2
InChIKeyWCSTYVCCWVDGEA-UHFFFAOYSA-N
MW331.20 g/mol
LogP3.87
Rot. Bonds5

About (5-chloro-2-nitrophenyl)-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone

(5-chloro-2-nitrophenyl)-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone (PubChem CID 63395892) has the molecular formula C14H16Cl2N2O3 and a molecular weight of 331.20 g/mol. Its IUPAC name is (5-chloro-2-nitrophenyl)-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-2-nitrophenyl)-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone
PubChem CID63395892
Molecular FormulaC14H16Cl2N2O3
Molecular Weight331.20 g/mol
Exact Mass330.05
IUPAC Name(5-chloro-2-nitrophenyl)-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cc(Cl)ccc1[N+](=O)[O-])N1CCCC1CCCCl
InChIInChI=1S/C14H16Cl2N2O3/c15-7-1-3-11-4-2-8-17(11)14(19)12-9-10(16)5-6-13(12)18(20)21/h5-6,9,11H,1-4,7-8H2
InChIKeyWCSTYVCCWVDGEA-UHFFFAOYSA-N
XLogP3.87
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.20
LogP ≤ 53.87
H-Bond Donors ≤ 50
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

(5-chloro-2-nitrophenyl)-(2-propylpiperidin-1-yl)methanone
CID 83053352
(5-chloro-2-methylphenyl)-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone
CID 82891047
(5-chloro-2-nitrophenyl)-(2-ethylazepan-1-yl)methanone
CID 115642385
(4-chloro-2-nitrophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 66262380
[4-(5-chloro-2-nitrobenzoyl)-2,5-dimethylpiperazin-1-yl]-(5-chloro-2-nitrophenyl)methanone
CID 5105037
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-chloro-2-nitrophenyl)methanone
CID 82752358
(5-chloro-2-nitrophenyl)-[(3R)-3-methylpiperidin-1-yl]methanone
CID 1220180
1-[1-(5-methyl-2-nitrobenzoyl)pyrrolidin-2-yl]propan-2-one
CID 79538782
(4,5-difluoro-2-nitrophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 115316286
(2-chloro-5-nitro-4-pyridinyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 104955468
2-[1-(5-methyl-2-nitrobenzoyl)pyrrolidin-2-yl]acetic acid
CID 65460813
(2-bromo-4-chlorophenyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 103932949

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-nitrophenyl)-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (5-chloro-2-nitrophenyl)-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone (CID 63395892) is (5-chloro-2-nitrophenyl)-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (5-chloro-2-nitrophenyl)-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (5-chloro-2-nitrophenyl)-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone is O=C(c1cc(Cl)ccc1[N+](=O)[O-])N1CCCC1CCCCl.
What is the InChIKey of (5-chloro-2-nitrophenyl)-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone?
The InChIKey is WCSTYVCCWVDGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2N2O3/c15-7-1-3-11-4-2-8-17(11)14(19)12-9-10(16)5-6-13(12)18(20)21/h5-6,9,11H,1-4,7-8H2.
What are the key properties of (5-chloro-2-nitrophenyl)-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone?
(5-chloro-2-nitrophenyl)-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone has a molecular weight of 331.20 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-nitrophenyl)-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 63395892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).