1-(2-bromo-4-methyl-5-nitrophenyl)-3-(propylamino)pyrrolidin-2-one

C14H18BrN3O3 — CID 104815564

IUPAC1-(2-bromo-4-methyl-5-nitrophenyl)-3-(propylamino)pyrrolidin-2-one
SMILESCCCNC1CCN(c2cc([N+](=O)[O-])c(C)cc2Br)C1=O
InChIInChI=1S/C14H18BrN3O3/c1-3-5-16-11-4-6-17(14(11)19)13-8-12(18(20)21)9(2)7-10(13)15/h7-8,11,16H,3-6H2,1-2H3
InChIKeyTWKCTCJSDLGZHL-UHFFFAOYSA-N
MW356.22 g/mol
LogP2.77
Rot. Bonds5

About 1-(2-bromo-4-methyl-5-nitrophenyl)-3-(propylamino)pyrrolidin-2-one

1-(2-bromo-4-methyl-5-nitrophenyl)-3-(propylamino)pyrrolidin-2-one (PubChem CID 104815564) has the molecular formula C14H18BrN3O3 and a molecular weight of 356.22 g/mol. Its IUPAC name is 1-(2-bromo-4-methyl-5-nitrophenyl)-3-(propylamino)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-bromo-4-methyl-5-nitrophenyl)-3-(propylamino)pyrrolidin-2-one
PubChem CID104815564
Molecular FormulaC14H18BrN3O3
Molecular Weight356.22 g/mol
Exact Mass355.05
IUPAC Name1-(2-bromo-4-methyl-5-nitrophenyl)-3-(propylamino)pyrrolidin-2-one
SMILESCCCNC1CCN(c2cc([N+](=O)[O-])c(C)cc2Br)C1=O
InChIInChI=1S/C14H18BrN3O3/c1-3-5-16-11-4-6-17(14(11)19)13-8-12(18(20)21)9(2)7-10(13)15/h7-8,11,16H,3-6H2,1-2H3
InChIKeyTWKCTCJSDLGZHL-UHFFFAOYSA-N
XLogP2.77
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 52.77
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

3-amino-1-(2-bromo-4-methyl-5-nitrophenyl)pyrrolidin-2-one
CID 113456305
1-(2-bromo-5-chloro-4-methylphenyl)-3-(propylamino)piperidin-2-one
CID 104725316
1-(2-chloro-5-methylphenyl)-3-(propylamino)pyrrolidin-2-one
CID 107636295
1-(2-ethylphenyl)-3-(propylamino)pyrrolidin-2-one
CID 54973363
1-(2,4-dimethyl-5-nitrophenyl)-3-hydroxypyrrolidin-2-one
CID 164903672
1-(3-chloro-2-methylphenyl)-3-(propylamino)pyrrolidin-2-one
CID 54973419
4-(azidomethyl)-1-(2-bromo-4-methyl-5-nitrophenyl)pyrrolidin-2-one
CID 168656632
1-(2,4-dibromo-5-methoxyphenyl)-3-(ethylamino)piperidin-2-one
CID 103416948
N-(2-bromo-4-methyl-5-nitrophenyl)-2-(propylamino)acetamide
CID 104815211
3-(ethylamino)-1-(3-fluoro-5-nitrophenyl)pyrrolidin-2-one
CID 107335685
1-(5-bromo-4-fluoro-2-methylphenyl)-3-(ethylamino)piperidin-2-one
CID 107594221
1-(2-bromo-5-chloro-4-methylphenyl)-3-(methylamino)piperidin-2-one
CID 113445697

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-methyl-5-nitrophenyl)-3-(propylamino)pyrrolidin-2-one?
The IUPAC name of 1-(2-bromo-4-methyl-5-nitrophenyl)-3-(propylamino)pyrrolidin-2-one (CID 104815564) is 1-(2-bromo-4-methyl-5-nitrophenyl)-3-(propylamino)pyrrolidin-2-one.
What is the SMILES notation for 1-(2-bromo-4-methyl-5-nitrophenyl)-3-(propylamino)pyrrolidin-2-one?
The canonical SMILES for 1-(2-bromo-4-methyl-5-nitrophenyl)-3-(propylamino)pyrrolidin-2-one is CCCNC1CCN(c2cc([N+](=O)[O-])c(C)cc2Br)C1=O.
What is the InChIKey of 1-(2-bromo-4-methyl-5-nitrophenyl)-3-(propylamino)pyrrolidin-2-one?
The InChIKey is TWKCTCJSDLGZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O3/c1-3-5-16-11-4-6-17(14(11)19)13-8-12(18(20)21)9(2)7-10(13)15/h7-8,11,16H,3-6H2,1-2H3.
What are the key properties of 1-(2-bromo-4-methyl-5-nitrophenyl)-3-(propylamino)pyrrolidin-2-one?
1-(2-bromo-4-methyl-5-nitrophenyl)-3-(propylamino)pyrrolidin-2-one has a molecular weight of 356.22 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-methyl-5-nitrophenyl)-3-(propylamino)pyrrolidin-2-one is sourced from PubChem (CID 104815564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).