(5-methyl-2-nitrophenyl)-pyrrolidin-1-ylmethanone

C12H14N2O3 — CID 65463039

IUPAC(5-methyl-2-nitrophenyl)-pyrrolidin-1-ylmethanone
SMILESCc1ccc([N+](=O)[O-])c(C(=O)N2CCCC2)c1
InChIInChI=1S/C12H14N2O3/c1-9-4-5-11(14(16)17)10(8-9)12(15)13-6-2-3-7-13/h4-5,8H,2-3,6-7H2,1H3
InChIKeyIFGJEIJJKZKJSJ-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.14
Rot. Bonds2

About (5-methyl-2-nitrophenyl)-pyrrolidin-1-ylmethanone

(5-methyl-2-nitrophenyl)-pyrrolidin-1-ylmethanone (PubChem CID 65463039) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is (5-methyl-2-nitrophenyl)-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name(5-methyl-2-nitrophenyl)-pyrrolidin-1-ylmethanone
PubChem CID65463039
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name(5-methyl-2-nitrophenyl)-pyrrolidin-1-ylmethanone
SMILESCc1ccc([N+](=O)[O-])c(C(=O)N2CCCC2)c1
InChIInChI=1S/C12H14N2O3/c1-9-4-5-11(14(16)17)10(8-9)12(15)13-6-2-3-7-13/h4-5,8H,2-3,6-7H2,1H3
InChIKeyIFGJEIJJKZKJSJ-UHFFFAOYSA-N
XLogP2.14
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-chloropiperidin-1-yl)-(5-methyl-2-nitrophenyl)methanone
CID 65460845
[4-(2-hydroxyethyl)piperazin-1-yl]-(5-methyl-2-nitrophenyl)methanone
CID 65461227
azepan-1-yl-(5-hydroxy-2-nitrophenyl)methanone
CID 102740374
[4-(2-chloroethyl)piperazin-1-yl]-(5-methyl-2-nitrophenyl)methanone
CID 65460843
[4-(2-bromoethyl)piperazin-1-yl]-(5-methyl-2-nitrophenyl)methanone
CID 80661927
1-(5-methyl-2-nitrobenzoyl)-4-phenylpiperidine-4-carboxylic acid
CID 120512896
[3-(2-hydroxyethyl)piperidin-1-yl]-(5-methyl-2-nitrophenyl)methanone
CID 65463040
(5-hydrazinyl-2-nitrophenyl)-pyrrolidin-1-ylmethanone
CID 62236403
N-(2-aminoethyl)-1-(5-methyl-2-nitrobenzoyl)piperidine-3-carboxamide
CID 119480572
azetidin-1-yl-(2-fluoro-5-methylphenyl)methanone
CID 118296976
[5-(cyclopentylamino)-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 51087984
(2,4-dimethylphenyl)-pyrrolidin-1-ylmethanone
CID 925317

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-nitrophenyl)-pyrrolidin-1-ylmethanone?
The IUPAC name of (5-methyl-2-nitrophenyl)-pyrrolidin-1-ylmethanone (CID 65463039) is (5-methyl-2-nitrophenyl)-pyrrolidin-1-ylmethanone.
What is the SMILES notation for (5-methyl-2-nitrophenyl)-pyrrolidin-1-ylmethanone?
The canonical SMILES for (5-methyl-2-nitrophenyl)-pyrrolidin-1-ylmethanone is Cc1ccc([N+](=O)[O-])c(C(=O)N2CCCC2)c1.
What is the InChIKey of (5-methyl-2-nitrophenyl)-pyrrolidin-1-ylmethanone?
The InChIKey is IFGJEIJJKZKJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-9-4-5-11(14(16)17)10(8-9)12(15)13-6-2-3-7-13/h4-5,8H,2-3,6-7H2,1H3.
What are the key properties of (5-methyl-2-nitrophenyl)-pyrrolidin-1-ylmethanone?
(5-methyl-2-nitrophenyl)-pyrrolidin-1-ylmethanone has a molecular weight of 234.25 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-nitrophenyl)-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 65463039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).