5-[(3-nitro-5-propan-2-yloxyanilino)methyl]pyrrolidin-2-one

C14H19N3O4 — CID 80732707

IUPAC5-[(3-nitro-5-propan-2-yloxyanilino)methyl]pyrrolidin-2-one
SMILESCC(C)Oc1cc(NCC2CCC(=O)N2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H19N3O4/c1-9(2)21-13-6-11(5-12(7-13)17(19)20)15-8-10-3-4-14(18)16-10/h5-7,9-10,15H,3-4,8H2,1-2H3,(H,16,18)
InChIKeyPTLUHXNZVBHFMD-UHFFFAOYSA-N
MW293.32 g/mol
LogP2.07
Rot. Bonds6

About 5-[(3-nitro-5-propan-2-yloxyanilino)methyl]pyrrolidin-2-one

5-[(3-nitro-5-propan-2-yloxyanilino)methyl]pyrrolidin-2-one (PubChem CID 80732707) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 5-[(3-nitro-5-propan-2-yloxyanilino)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-[(3-nitro-5-propan-2-yloxyanilino)methyl]pyrrolidin-2-one
PubChem CID80732707
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name5-[(3-nitro-5-propan-2-yloxyanilino)methyl]pyrrolidin-2-one
SMILESCC(C)Oc1cc(NCC2CCC(=O)N2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H19N3O4/c1-9(2)21-13-6-11(5-12(7-13)17(19)20)15-8-10-3-4-14(18)16-10/h5-7,9-10,15H,3-4,8H2,1-2H3,(H,16,18)
InChIKeyPTLUHXNZVBHFMD-UHFFFAOYSA-N
XLogP2.07
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-ethyl-3-nitro-5-propan-2-yloxyaniline
CID 80721910
1-cyclopropyl-2-(3-nitro-5-propan-2-yloxyanilino)ethanol
CID 80724196
N-(1,4-dioxan-2-ylmethyl)-3-nitro-5-propan-2-yloxyaniline
CID 80733269
N-butyl-3-nitro-5-propan-2-yloxyaniline
CID 80722685
N-(2,2-dimethylbutyl)-3-nitro-5-propan-2-yloxyaniline
CID 103462392
N',N'-dimethyl-N-(3-nitro-5-propan-2-yloxyphenyl)ethane-1,2-diamine
CID 80721618
2-(3-nitro-5-propan-2-yloxyanilino)acetamide
CID 80722203
N,2-dimethyl-N'-(3-nitro-5-propan-2-yloxyphenyl)propane-1,3-diamine
CID 115303118
N-(2,2-dimethylcyclopentyl)-3-nitro-5-propan-2-yloxyaniline
CID 80732172
N-(1-methoxypropan-2-yl)-3-nitro-5-propan-2-yloxyaniline
CID 80722068
2-ethyl-1-N-(3-nitro-5-propan-2-yloxyphenyl)butane-1,2-diamine
CID 115306241
N-(1H-imidazol-5-ylmethyl)-3-nitro-5-propan-2-yloxyaniline
CID 80724118

Frequently Asked Questions

What is the IUPAC name of 5-[(3-nitro-5-propan-2-yloxyanilino)methyl]pyrrolidin-2-one?
The IUPAC name of 5-[(3-nitro-5-propan-2-yloxyanilino)methyl]pyrrolidin-2-one (CID 80732707) is 5-[(3-nitro-5-propan-2-yloxyanilino)methyl]pyrrolidin-2-one.
What is the SMILES notation for 5-[(3-nitro-5-propan-2-yloxyanilino)methyl]pyrrolidin-2-one?
The canonical SMILES for 5-[(3-nitro-5-propan-2-yloxyanilino)methyl]pyrrolidin-2-one is CC(C)Oc1cc(NCC2CCC(=O)N2)cc([N+](=O)[O-])c1.
What is the InChIKey of 5-[(3-nitro-5-propan-2-yloxyanilino)methyl]pyrrolidin-2-one?
The InChIKey is PTLUHXNZVBHFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-9(2)21-13-6-11(5-12(7-13)17(19)20)15-8-10-3-4-14(18)16-10/h5-7,9-10,15H,3-4,8H2,1-2H3,(H,16,18).
What are the key properties of 5-[(3-nitro-5-propan-2-yloxyanilino)methyl]pyrrolidin-2-one?
5-[(3-nitro-5-propan-2-yloxyanilino)methyl]pyrrolidin-2-one has a molecular weight of 293.32 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-nitro-5-propan-2-yloxyanilino)methyl]pyrrolidin-2-one is sourced from PubChem (CID 80732707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).