(2-chloro-5-nitrophenyl)-(3-propylpyrrolidin-1-yl)methanone

C14H17ClN2O3 — CID 115667738

IUPAC(2-chloro-5-nitrophenyl)-(3-propylpyrrolidin-1-yl)methanone
SMILESCCCC1CCN(C(=O)c2cc([N+](=O)[O-])ccc2Cl)C1
InChIInChI=1S/C14H17ClN2O3/c1-2-3-10-6-7-16(9-10)14(18)12-8-11(17(19)20)4-5-13(12)15/h4-5,8,10H,2-3,6-7,9H2,1H3
InChIKeyMRECREHJQAUCHF-UHFFFAOYSA-N
MW296.75 g/mol
LogP3.51
Rot. Bonds4

About (2-chloro-5-nitrophenyl)-(3-propylpyrrolidin-1-yl)methanone

(2-chloro-5-nitrophenyl)-(3-propylpyrrolidin-1-yl)methanone (PubChem CID 115667738) has the molecular formula C14H17ClN2O3 and a molecular weight of 296.75 g/mol. Its IUPAC name is (2-chloro-5-nitrophenyl)-(3-propylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(2-chloro-5-nitrophenyl)-(3-propylpyrrolidin-1-yl)methanone
PubChem CID115667738
Molecular FormulaC14H17ClN2O3
Molecular Weight296.75 g/mol
Exact Mass296.09
IUPAC Name(2-chloro-5-nitrophenyl)-(3-propylpyrrolidin-1-yl)methanone
SMILESCCCC1CCN(C(=O)c2cc([N+](=O)[O-])ccc2Cl)C1
InChIInChI=1S/C14H17ClN2O3/c1-2-3-10-6-7-16(9-10)14(18)12-8-11(17(19)20)4-5-13(12)15/h4-5,8,10H,2-3,6-7,9H2,1H3
InChIKeyMRECREHJQAUCHF-UHFFFAOYSA-N
XLogP3.51
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 53.51
H-Bond Donors ≤ 50
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'}

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Related Compounds

(2-chloro-5-nitrophenyl)-(3-propan-2-ylpyrrolidin-1-yl)methanone
CID 115686859
(2-bromo-5-nitrophenyl)-(3-ethylpyrrolidin-1-yl)methanone
CID 113253892
1-(2-chloro-5-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 63030602
(2-chloro-5-nitrophenyl)-[4-(2-phenylethyl)piperidin-1-yl]methanone
CID 25492012
[3-(2-hydroxyethyl)pyrrolidin-1-yl]-(2-methoxy-5-nitrophenyl)methanone
CID 115746486
(2-chloro-5-nitrophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 79410094
(2-chloro-4-nitrophenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 62642294
[(3S)-3-aminopyrrolidin-1-yl]-(2-bromo-5-nitrophenyl)methanone
CID 113282398
3-chloro-5-nitro-2-(3-propylpyrrolidin-1-yl)benzoic acid
CID 107191183
[3-(bromomethyl)pyrrolidin-1-yl]-(2-methyl-4-nitrophenyl)methanone
CID 80667020
1-(2-chloro-5-nitrobenzoyl)piperidine-3-carboxamide
CID 43082274
[3-(chloromethyl)pyrrolidin-1-yl]-(2-methoxy-4-nitrophenyl)methanone
CID 104784734

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-nitrophenyl)-(3-propylpyrrolidin-1-yl)methanone?
The IUPAC name of (2-chloro-5-nitrophenyl)-(3-propylpyrrolidin-1-yl)methanone (CID 115667738) is (2-chloro-5-nitrophenyl)-(3-propylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (2-chloro-5-nitrophenyl)-(3-propylpyrrolidin-1-yl)methanone?
The canonical SMILES for (2-chloro-5-nitrophenyl)-(3-propylpyrrolidin-1-yl)methanone is CCCC1CCN(C(=O)c2cc([N+](=O)[O-])ccc2Cl)C1.
What is the InChIKey of (2-chloro-5-nitrophenyl)-(3-propylpyrrolidin-1-yl)methanone?
The InChIKey is MRECREHJQAUCHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O3/c1-2-3-10-6-7-16(9-10)14(18)12-8-11(17(19)20)4-5-13(12)15/h4-5,8,10H,2-3,6-7,9H2,1H3.
What are the key properties of (2-chloro-5-nitrophenyl)-(3-propylpyrrolidin-1-yl)methanone?
(2-chloro-5-nitrophenyl)-(3-propylpyrrolidin-1-yl)methanone has a molecular weight of 296.75 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-nitrophenyl)-(3-propylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 115667738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).