4-(bromomethyl)-1-(3-methyl-4-nitrophenyl)pyrrolidin-2-one

C12H13BrN2O3 — CID 168504409

IUPAC4-(bromomethyl)-1-(3-methyl-4-nitrophenyl)pyrrolidin-2-one
SMILESCc1cc(N2CC(CBr)CC2=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H13BrN2O3/c1-8-4-10(2-3-11(8)15(17)18)14-7-9(6-13)5-12(14)16/h2-4,9H,5-7H2,1H3
InChIKeyQCMWWPGPVPRYDK-UHFFFAOYSA-N
MW313.15 g/mol
LogP2.65
Rot. Bonds3

About 4-(bromomethyl)-1-(3-methyl-4-nitrophenyl)pyrrolidin-2-one

4-(bromomethyl)-1-(3-methyl-4-nitrophenyl)pyrrolidin-2-one (PubChem CID 168504409) has the molecular formula C12H13BrN2O3 and a molecular weight of 313.15 g/mol. Its IUPAC name is 4-(bromomethyl)-1-(3-methyl-4-nitrophenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(bromomethyl)-1-(3-methyl-4-nitrophenyl)pyrrolidin-2-one
PubChem CID168504409
Molecular FormulaC12H13BrN2O3
Molecular Weight313.15 g/mol
Exact Mass312.01
IUPAC Name4-(bromomethyl)-1-(3-methyl-4-nitrophenyl)pyrrolidin-2-one
SMILESCc1cc(N2CC(CBr)CC2=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H13BrN2O3/c1-8-4-10(2-3-11(8)15(17)18)14-7-9(6-13)5-12(14)16/h2-4,9H,5-7H2,1H3
InChIKeyQCMWWPGPVPRYDK-UHFFFAOYSA-N
XLogP2.65
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 52.65
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

4-(bromomethyl)-1-(4-bromo-3-nitrophenyl)pyrrolidin-2-one
CID 168505528
4-(bromomethyl)-1-(4-hydroxy-3-nitrophenyl)pyrrolidin-2-one
CID 168505534
4-(bromomethyl)-1-(2,4-dimethyl-6-nitrophenyl)pyrrolidin-2-one
CID 168504471
4-(bromomethyl)-1-(4-hydroxy-3-methylphenyl)pyrrolidin-2-one
CID 168504407
4-(bromomethyl)-1-(3-methylphenyl)pyrrolidin-2-one
CID 168504686
1-(3-chloro-4-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671504
1-(4-methyl-3-nitrophenyl)-4-sulfanylpyrrolidin-2-one
CID 168708909
1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711758
[1-(4-bromo-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168674045
1-(4-bromo-3-nitrophenyl)-4-hydroxypyrrolidin-2-one
CID 79767866
4-(aminomethyl)-1-(2,5-dimethyl-4-nitrophenyl)pyrrolidin-2-one
CID 168659978
4-(bromomethyl)-1-(4-fluoro-2-methoxy-5-nitrophenyl)pyrrolidin-2-one
CID 168504118

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-(3-methyl-4-nitrophenyl)pyrrolidin-2-one?
The IUPAC name of 4-(bromomethyl)-1-(3-methyl-4-nitrophenyl)pyrrolidin-2-one (CID 168504409) is 4-(bromomethyl)-1-(3-methyl-4-nitrophenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-(bromomethyl)-1-(3-methyl-4-nitrophenyl)pyrrolidin-2-one?
The canonical SMILES for 4-(bromomethyl)-1-(3-methyl-4-nitrophenyl)pyrrolidin-2-one is Cc1cc(N2CC(CBr)CC2=O)ccc1[N+](=O)[O-].
What is the InChIKey of 4-(bromomethyl)-1-(3-methyl-4-nitrophenyl)pyrrolidin-2-one?
The InChIKey is QCMWWPGPVPRYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O3/c1-8-4-10(2-3-11(8)15(17)18)14-7-9(6-13)5-12(14)16/h2-4,9H,5-7H2,1H3.
What are the key properties of 4-(bromomethyl)-1-(3-methyl-4-nitrophenyl)pyrrolidin-2-one?
4-(bromomethyl)-1-(3-methyl-4-nitrophenyl)pyrrolidin-2-one has a molecular weight of 313.15 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-(3-methyl-4-nitrophenyl)pyrrolidin-2-one is sourced from PubChem (CID 168504409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).