(2-chloro-5-nitrophenyl)-(3-propan-2-ylpyrrolidin-1-yl)methanone

C14H17ClN2O3 — CID 115686859

IUPAC(2-chloro-5-nitrophenyl)-(3-propan-2-ylpyrrolidin-1-yl)methanone
SMILESCC(C)C1CCN(C(=O)c2cc([N+](=O)[O-])ccc2Cl)C1
InChIInChI=1S/C14H17ClN2O3/c1-9(2)10-5-6-16(8-10)14(18)12-7-11(17(19)20)3-4-13(12)15/h3-4,7,9-10H,5-6,8H2,1-2H3
InChIKeyUYVAOZJKVXFOSA-UHFFFAOYSA-N
MW296.75 g/mol
LogP3.37
Rot. Bonds3

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

(2-chloro-5-nitrophenyl)-(3-propan-2-ylpyrrolidin-1-yl)methanone (PubChem CID 115686859) has the molecular formula C14H17ClN2O3 and a molecular weight of 296.75 g/mol. Its IUPAC name is (2-chloro-5-nitrophenyl)-(3-propan-2-ylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(2-chloro-5-nitrophenyl)-(3-propan-2-ylpyrrolidin-1-yl)methanone
PubChem CID115686859
Molecular FormulaC14H17ClN2O3
Molecular Weight296.75 g/mol
Exact Mass296.09
IUPAC Name(2-chloro-5-nitrophenyl)-(3-propan-2-ylpyrrolidin-1-yl)methanone
SMILESCC(C)C1CCN(C(=O)c2cc([N+](=O)[O-])ccc2Cl)C1
InChIInChI=1S/C14H17ClN2O3/c1-9(2)10-5-6-16(8-10)14(18)12-7-11(17(19)20)3-4-13(12)15/h3-4,7,9-10H,5-6,8H2,1-2H3
InChIKeyUYVAOZJKVXFOSA-UHFFFAOYSA-N
XLogP3.37
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 53.37
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-propylpyrrolidin-1-yl)methanone
CID 115667738
1-(2-chloro-5-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 63030602
(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
1-(2-chloro-5-nitrobenzoyl)piperidine-3-carboxamide
CID 43082274
(2-chloro-5-nitrophenyl)-[3-(furan-2-yl)pyrrolidin-1-yl]methanone
CID 75370875
(2-fluoro-5-nitrophenyl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 106835769
(4-amino-2-chlorophenyl)-(3-propan-2-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 119821044
(2-chloro-5-nitrophenyl)-morpholin-4-ylmethanone
CID 736596
(2-chloro-5-nitrophenyl)-thiomorpholin-4-ylmethanone
CID 28787276
2-(2-chloro-4-nitrophenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 110026527
(2-chloro-4-nitrophenyl)-(3-methylpiperidin-1-yl)methanone
CID 3605259

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-nitrophenyl)-(3-propan-2-ylpyrrolidin-1-yl)methanone?
The IUPAC name of (2-chloro-5-nitrophenyl)-(3-propan-2-ylpyrrolidin-1-yl)methanone (CID 115686859) is (2-chloro-5-nitrophenyl)-(3-propan-2-ylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (2-chloro-5-nitrophenyl)-(3-propan-2-ylpyrrolidin-1-yl)methanone?
The canonical SMILES for (2-chloro-5-nitrophenyl)-(3-propan-2-ylpyrrolidin-1-yl)methanone is CC(C)C1CCN(C(=O)c2cc([N+](=O)[O-])ccc2Cl)C1.
What is the InChIKey of (2-chloro-5-nitrophenyl)-(3-propan-2-ylpyrrolidin-1-yl)methanone?
The InChIKey is UYVAOZJKVXFOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O3/c1-9(2)10-5-6-16(8-10)14(18)12-7-11(17(19)20)3-4-13(12)15/h3-4,7,9-10H,5-6,8H2,1-2H3.
What are the key properties of (2-chloro-5-nitrophenyl)-(3-propan-2-ylpyrrolidin-1-yl)methanone?
(2-chloro-5-nitrophenyl)-(3-propan-2-ylpyrrolidin-1-yl)methanone has a molecular weight of 296.75 g/mol, XLogP of 3.37, 3 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-propan-2-ylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 115686859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).