[2-(chloromethyl)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone

C13H15ClN2O3 — CID 63394257

IUPAC[2-(chloromethyl)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
SMILESCc1cccc([N+](=O)[O-])c1C(=O)N1CCCC1CCl
InChIInChI=1S/C13H15ClN2O3/c1-9-4-2-6-11(16(18)19)12(9)13(17)15-7-3-5-10(15)8-14/h2,4,6,10H,3,5,7-8H2,1H3
InChIKeyMCACNYGSYPPIOF-UHFFFAOYSA-N
MW282.73 g/mol
LogP2.75
Rot. Bonds3

About [2-(chloromethyl)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone

[2-(chloromethyl)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone (PubChem CID 63394257) has the molecular formula C13H15ClN2O3 and a molecular weight of 282.73 g/mol. Its IUPAC name is [2-(chloromethyl)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone.

Molecular Properties

Compound Name[2-(chloromethyl)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
PubChem CID63394257
Molecular FormulaC13H15ClN2O3
Molecular Weight282.73 g/mol
Exact Mass282.08
IUPAC Name[2-(chloromethyl)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
SMILESCc1cccc([N+](=O)[O-])c1C(=O)N1CCCC1CCl
InChIInChI=1S/C13H15ClN2O3/c1-9-4-2-6-11(16(18)19)12(9)13(17)15-7-3-5-10(15)8-14/h2,4,6,10H,3,5,7-8H2,1H3
InChIKeyMCACNYGSYPPIOF-UHFFFAOYSA-N
XLogP2.75
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 52.75
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

[2-(chloromethyl)azepan-1-yl]-(2-methyl-6-nitrophenyl)methanone
CID 116639174
[2-(methylaminomethyl)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
CID 115316370
[2-(chloromethyl)azepan-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 116639011
[3-(chloromethyl)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
CID 63395864
[2-(chloromethyl)azepan-1-yl]-(2-nitrophenyl)methanone
CID 116639176
[2-(chloromethyl)azepan-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 116639277
[2-(chloromethyl)azepan-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 116639063
[2-(aminomethyl)piperidin-1-yl]-(2-chloro-6-nitrophenyl)methanone
CID 63659673
[(3S)-3-hydroxypiperidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
CID 107224584
(3-bromopiperidin-1-yl)-(2-methyl-6-nitrophenyl)methanone
CID 80661458
3-methyl-1-(2-methyl-6-nitrobenzoyl)pyrrolidine-2-carboxylic acid
CID 102775940
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 79028455

Frequently Asked Questions

What is the IUPAC name of [2-(chloromethyl)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone?
The IUPAC name of [2-(chloromethyl)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone (CID 63394257) is [2-(chloromethyl)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone.
What is the SMILES notation for [2-(chloromethyl)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone?
The canonical SMILES for [2-(chloromethyl)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone is Cc1cccc([N+](=O)[O-])c1C(=O)N1CCCC1CCl.
What is the InChIKey of [2-(chloromethyl)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone?
The InChIKey is MCACNYGSYPPIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O3/c1-9-4-2-6-11(16(18)19)12(9)13(17)15-7-3-5-10(15)8-14/h2,4,6,10H,3,5,7-8H2,1H3.
What are the key properties of [2-(chloromethyl)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone?
[2-(chloromethyl)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone has a molecular weight of 282.73 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(chloromethyl)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone is sourced from PubChem (CID 63394257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).