4-(aminomethyl)-1-(2-bromo-4-methyl-6-nitrophenyl)pyrrolidin-2-one

C12H14BrN3O3 — CID 168659834

IUPAC4-(aminomethyl)-1-(2-bromo-4-methyl-6-nitrophenyl)pyrrolidin-2-one
SMILESCc1cc(Br)c(N2CC(CN)CC2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14BrN3O3/c1-7-2-9(13)12(10(3-7)16(18)19)15-6-8(5-14)4-11(15)17/h2-3,8H,4-6,14H2,1H3
InChIKeyVSFITPKPBJTPGU-UHFFFAOYSA-N
MW328.17 g/mol
LogP1.98
Rot. Bonds3

About 4-(aminomethyl)-1-(2-bromo-4-methyl-6-nitrophenyl)pyrrolidin-2-one

4-(aminomethyl)-1-(2-bromo-4-methyl-6-nitrophenyl)pyrrolidin-2-one (PubChem CID 168659834) has the molecular formula C12H14BrN3O3 and a molecular weight of 328.17 g/mol. Its IUPAC name is 4-(aminomethyl)-1-(2-bromo-4-methyl-6-nitrophenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(aminomethyl)-1-(2-bromo-4-methyl-6-nitrophenyl)pyrrolidin-2-one
PubChem CID168659834
Molecular FormulaC12H14BrN3O3
Molecular Weight328.17 g/mol
Exact Mass327.02
IUPAC Name4-(aminomethyl)-1-(2-bromo-4-methyl-6-nitrophenyl)pyrrolidin-2-one
SMILESCc1cc(Br)c(N2CC(CN)CC2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14BrN3O3/c1-7-2-9(13)12(10(3-7)16(18)19)15-6-8(5-14)4-11(15)17/h2-3,8H,4-6,14H2,1H3
InChIKeyVSFITPKPBJTPGU-UHFFFAOYSA-N
XLogP1.98
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.17
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-bromo-5-nitrobenzoic acid
CID 168660549
4-(aminomethyl)-1-(2-bromo-6-nitrophenyl)pyrrolidin-2-one
CID 168660554
4-(bromomethyl)-1-(2,4-dimethyl-6-nitrophenyl)pyrrolidin-2-one
CID 168504471
1-(2,4-dimethyl-6-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670469
4-(aminomethyl)-1-(2,5-dimethyl-4-nitrophenyl)pyrrolidin-2-one
CID 168659978
3-bromo-4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-5-nitrobenzoic acid
CID 168663401
4-(aminomethyl)-1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidin-2-one
CID 168659758
3-bromo-5-nitro-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid
CID 168671360
[1-(2-bromo-4-chloro-6-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676870
4-(aminomethyl)-1-(3-bromo-5-methylphenyl)pyrrolidin-2-one
CID 107579655
4-amino-1-(4-bromo-2-methyl-6-nitrophenyl)pyrrolidin-2-one
CID 168699881
4-(chloromethyl)-1-(5-methyl-3-nitro-2-pyridinyl)pyrrolidin-2-one
CID 168507973

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-1-(2-bromo-4-methyl-6-nitrophenyl)pyrrolidin-2-one?
The IUPAC name of 4-(aminomethyl)-1-(2-bromo-4-methyl-6-nitrophenyl)pyrrolidin-2-one (CID 168659834) is 4-(aminomethyl)-1-(2-bromo-4-methyl-6-nitrophenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-(aminomethyl)-1-(2-bromo-4-methyl-6-nitrophenyl)pyrrolidin-2-one?
The canonical SMILES for 4-(aminomethyl)-1-(2-bromo-4-methyl-6-nitrophenyl)pyrrolidin-2-one is Cc1cc(Br)c(N2CC(CN)CC2=O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(aminomethyl)-1-(2-bromo-4-methyl-6-nitrophenyl)pyrrolidin-2-one?
The InChIKey is VSFITPKPBJTPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O3/c1-7-2-9(13)12(10(3-7)16(18)19)15-6-8(5-14)4-11(15)17/h2-3,8H,4-6,14H2,1H3.
What are the key properties of 4-(aminomethyl)-1-(2-bromo-4-methyl-6-nitrophenyl)pyrrolidin-2-one?
4-(aminomethyl)-1-(2-bromo-4-methyl-6-nitrophenyl)pyrrolidin-2-one has a molecular weight of 328.17 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-1-(2-bromo-4-methyl-6-nitrophenyl)pyrrolidin-2-one is sourced from PubChem (CID 168659834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).