[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2,5-difluoro-3-nitrophenyl)methanone

C13H13BrF2N2O3 — CID 107123569

IUPAC[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2,5-difluoro-3-nitrophenyl)methanone
SMILESCC1CCN(C(=O)c2cc(F)cc([N+](=O)[O-])c2F)C1CBr
InChIInChI=1S/C13H13BrF2N2O3/c1-7-2-3-17(11(7)6-14)13(19)9-4-8(15)5-10(12(9)16)18(20)21/h4-5,7,11H,2-3,6H2,1H3
InChIKeyITLSLUIOXFGJFF-UHFFFAOYSA-N
MW363.16 g/mol
LogP3.12
Rot. Bonds3

About [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2,5-difluoro-3-nitrophenyl)methanone

[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2,5-difluoro-3-nitrophenyl)methanone (PubChem CID 107123569) has the molecular formula C13H13BrF2N2O3 and a molecular weight of 363.16 g/mol. Its IUPAC name is [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2,5-difluoro-3-nitrophenyl)methanone.

Molecular Properties

Compound Name[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2,5-difluoro-3-nitrophenyl)methanone
PubChem CID107123569
Molecular FormulaC13H13BrF2N2O3
Molecular Weight363.16 g/mol
Exact Mass362.01
IUPAC Name[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2,5-difluoro-3-nitrophenyl)methanone
SMILESCC1CCN(C(=O)c2cc(F)cc([N+](=O)[O-])c2F)C1CBr
InChIInChI=1S/C13H13BrF2N2O3/c1-7-2-3-17(11(7)6-14)13(19)9-4-8(15)5-10(12(9)16)18(20)21/h4-5,7,11H,2-3,6H2,1H3
InChIKeyITLSLUIOXFGJFF-UHFFFAOYSA-N
XLogP3.12
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.16
LogP ≤ 53.12
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

(3-chloro-4-methylpiperidin-1-yl)-(2,5-difluoro-3-nitrophenyl)methanone
CID 107123572
(4-chloropiperidin-1-yl)-(2,5-difluoro-3-nitrophenyl)methanone
CID 107123451
[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2-fluoro-4-hydroxyphenyl)methanone
CID 107677764
[4-(chloromethyl)piperidin-1-yl]-(2,5-difluoro-3-nitrophenyl)methanone
CID 107123463
[(3S)-3-aminopyrrolidin-1-yl]-(2,5-difluoro-3-nitrophenyl)methanone
CID 107122675
(2,5-difluoro-3-nitrophenyl)-(3-methylpiperazin-1-yl)methanone
CID 107121642
2,5-difluoro-3-nitrobenzoic acid
CID 15622527
[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-[4-bromo-2-(trifluoromethyl)phenyl]methanone
CID 107333631
[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2-methylfuran-3-yl)methanone
CID 102787648
(2-bromo-4-chlorophenyl)-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]methanone
CID 114025288
N-[1-(bromomethyl)cyclopropyl]-2,5-difluoro-3-nitrobenzamide
CID 107123554
(2,5-difluoro-3-nitrophenyl)-(3,3-dimethylmorpholin-4-yl)methanone
CID 107121968

Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2,5-difluoro-3-nitrophenyl)methanone?
The IUPAC name of [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2,5-difluoro-3-nitrophenyl)methanone (CID 107123569) is [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2,5-difluoro-3-nitrophenyl)methanone.
What is the SMILES notation for [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2,5-difluoro-3-nitrophenyl)methanone?
The canonical SMILES for [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2,5-difluoro-3-nitrophenyl)methanone is CC1CCN(C(=O)c2cc(F)cc([N+](=O)[O-])c2F)C1CBr.
What is the InChIKey of [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2,5-difluoro-3-nitrophenyl)methanone?
The InChIKey is ITLSLUIOXFGJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF2N2O3/c1-7-2-3-17(11(7)6-14)13(19)9-4-8(15)5-10(12(9)16)18(20)21/h4-5,7,11H,2-3,6H2,1H3.
What are the key properties of [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2,5-difluoro-3-nitrophenyl)methanone?
[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2,5-difluoro-3-nitrophenyl)methanone has a molecular weight of 363.16 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2,5-difluoro-3-nitrophenyl)methanone is sourced from PubChem (CID 107123569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).