1-tert-butyl-4-(2-methyl-6-nitroanilino)pyrrolidin-2-one

C15H21N3O3 — CID 133341840

IUPAC1-tert-butyl-4-(2-methyl-6-nitroanilino)pyrrolidin-2-one
SMILESCc1cccc([N+](=O)[O-])c1NC1CC(=O)N(C(C)(C)C)C1
InChIInChI=1S/C15H21N3O3/c1-10-6-5-7-12(18(20)21)14(10)16-11-8-13(19)17(9-11)15(2,3)4/h5-7,11,16H,8-9H2,1-4H3
InChIKeyANLCBKCNTRQTLO-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.71
Rot. Bonds3

About 1-tert-butyl-4-(2-methyl-6-nitroanilino)pyrrolidin-2-one

1-tert-butyl-4-(2-methyl-6-nitroanilino)pyrrolidin-2-one (PubChem CID 133341840) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-tert-butyl-4-(2-methyl-6-nitroanilino)pyrrolidin-2-one.

Molecular Properties

Compound Name1-tert-butyl-4-(2-methyl-6-nitroanilino)pyrrolidin-2-one
PubChem CID133341840
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name1-tert-butyl-4-(2-methyl-6-nitroanilino)pyrrolidin-2-one
SMILESCc1cccc([N+](=O)[O-])c1NC1CC(=O)N(C(C)(C)C)C1
InChIInChI=1S/C15H21N3O3/c1-10-6-5-7-12(18(20)21)14(10)16-11-8-13(19)17(9-11)15(2,3)4/h5-7,11,16H,8-9H2,1-4H3
InChIKeyANLCBKCNTRQTLO-UHFFFAOYSA-N
XLogP2.71
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.71
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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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(2-methyl-6-nitroanilino)pyrrolidin-2-one?
The IUPAC name of 1-tert-butyl-4-(2-methyl-6-nitroanilino)pyrrolidin-2-one (CID 133341840) is 1-tert-butyl-4-(2-methyl-6-nitroanilino)pyrrolidin-2-one.
What is the SMILES notation for 1-tert-butyl-4-(2-methyl-6-nitroanilino)pyrrolidin-2-one?
The canonical SMILES for 1-tert-butyl-4-(2-methyl-6-nitroanilino)pyrrolidin-2-one is Cc1cccc([N+](=O)[O-])c1NC1CC(=O)N(C(C)(C)C)C1.
What is the InChIKey of 1-tert-butyl-4-(2-methyl-6-nitroanilino)pyrrolidin-2-one?
The InChIKey is ANLCBKCNTRQTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-10-6-5-7-12(18(20)21)14(10)16-11-8-13(19)17(9-11)15(2,3)4/h5-7,11,16H,8-9H2,1-4H3.
What are the key properties of 1-tert-butyl-4-(2-methyl-6-nitroanilino)pyrrolidin-2-one?
1-tert-butyl-4-(2-methyl-6-nitroanilino)pyrrolidin-2-one has a molecular weight of 291.35 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(2-methyl-6-nitroanilino)pyrrolidin-2-one is sourced from PubChem (CID 133341840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).