[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(4-methyl-3-nitrophenyl)methanone

C14H17ClN2O3 — CID 102787401

IUPAC[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(4-methyl-3-nitrophenyl)methanone
SMILESCc1ccc(C(=O)N2CCC(C)C2CCl)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17ClN2O3/c1-9-3-4-11(7-12(9)17(19)20)14(18)16-6-5-10(2)13(16)8-15/h3-4,7,10,13H,5-6,8H2,1-2H3
InChIKeyHMTDWBCBRBAYHG-UHFFFAOYSA-N
MW296.75 g/mol
LogP2.99
Rot. Bonds3

About [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(4-methyl-3-nitrophenyl)methanone

[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(4-methyl-3-nitrophenyl)methanone (PubChem CID 102787401) has the molecular formula C14H17ClN2O3 and a molecular weight of 296.75 g/mol. Its IUPAC name is [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(4-methyl-3-nitrophenyl)methanone.

Molecular Properties

Compound Name[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(4-methyl-3-nitrophenyl)methanone
PubChem CID102787401
Molecular FormulaC14H17ClN2O3
Molecular Weight296.75 g/mol
Exact Mass296.09
IUPAC Name[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(4-methyl-3-nitrophenyl)methanone
SMILESCc1ccc(C(=O)N2CCC(C)C2CCl)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17ClN2O3/c1-9-3-4-11(7-12(9)17(19)20)14(18)16-6-5-10(2)13(16)8-15/h3-4,7,10,13H,5-6,8H2,1-2H3
InChIKeyHMTDWBCBRBAYHG-UHFFFAOYSA-N
XLogP2.99
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 ≤ 52.99
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]-(4-methyl-3-nitrophenyl)methanone
CID 116639063
(4-methyl-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 4104154
[2-(chloromethyl)-5-methylmorpholin-4-yl]-(4-methyl-3-nitrophenyl)methanone
CID 81213777
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-phenylmethanone
CID 102786620
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 102787415
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 43594822
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 102786618
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(5-fluoro-2-methylphenyl)methanone
CID 102786719
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 102787424
[4-(methylamino)piperidin-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 119562505
[2-(1-aminoethyl)piperidin-1-yl]-(4-methyl-3-nitrophenyl)methanone;hydrochloride
CID 119436534
[2-(chloromethyl)azepan-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 116639277

Frequently Asked Questions

What is the IUPAC name of [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(4-methyl-3-nitrophenyl)methanone?
The IUPAC name of [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(4-methyl-3-nitrophenyl)methanone (CID 102787401) is [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(4-methyl-3-nitrophenyl)methanone.
What is the SMILES notation for [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(4-methyl-3-nitrophenyl)methanone?
The canonical SMILES for [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(4-methyl-3-nitrophenyl)methanone is Cc1ccc(C(=O)N2CCC(C)C2CCl)cc1[N+](=O)[O-].
What is the InChIKey of [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(4-methyl-3-nitrophenyl)methanone?
The InChIKey is HMTDWBCBRBAYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O3/c1-9-3-4-11(7-12(9)17(19)20)14(18)16-6-5-10(2)13(16)8-15/h3-4,7,10,13H,5-6,8H2,1-2H3.
What are the key properties of [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(4-methyl-3-nitrophenyl)methanone?
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(4-methyl-3-nitrophenyl)methanone has a molecular weight of 296.75 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(4-methyl-3-nitrophenyl)methanone is sourced from PubChem (CID 102787401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).