2-(tert-butylamino)-6-methyl-3-(4-nitrophenyl)furo[3,2-c]pyran-4-one

C18H18N2O5 — CID 11325323

IUPAC2-(tert-butylamino)-6-methyl-3-(4-nitrophenyl)furo[3,2-c]pyran-4-one
SMILESCc1cc2oc(NC(C)(C)C)c(-c3ccc([N+](=O)[O-])cc3)c2c(=O)o1
InChIInChI=1S/C18H18N2O5/c1-10-9-13-15(17(21)24-10)14(16(25-13)19-18(2,3)4)11-5-7-12(8-6-11)20(22)23/h5-9,19H,1-4H3
InChIKeyPFQKDIFHJIWORU-UHFFFAOYSA-N
MW342.35 g/mol
LogP4.48
Rot. Bonds3

About 2-(tert-butylamino)-6-methyl-3-(4-nitrophenyl)furo[3,2-c]pyran-4-one

2-(tert-butylamino)-6-methyl-3-(4-nitrophenyl)furo[3,2-c]pyran-4-one (PubChem CID 11325323) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is 2-(tert-butylamino)-6-methyl-3-(4-nitrophenyl)furo[3,2-c]pyran-4-one.

Molecular Properties

Compound Name2-(tert-butylamino)-6-methyl-3-(4-nitrophenyl)furo[3,2-c]pyran-4-one
PubChem CID11325323
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Name2-(tert-butylamino)-6-methyl-3-(4-nitrophenyl)furo[3,2-c]pyran-4-one
SMILESCc1cc2oc(NC(C)(C)C)c(-c3ccc([N+](=O)[O-])cc3)c2c(=O)o1
InChIInChI=1S/C18H18N2O5/c1-10-9-13-15(17(21)24-10)14(16(25-13)19-18(2,3)4)11-5-7-12(8-6-11)20(22)23/h5-9,19H,1-4H3
InChIKeyPFQKDIFHJIWORU-UHFFFAOYSA-N
XLogP4.48
TPSA98.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-(tert-butylamino)-6-methyl-3-(4-nitrophenyl)furo[3,2-c]pyran-4-one?
The IUPAC name of 2-(tert-butylamino)-6-methyl-3-(4-nitrophenyl)furo[3,2-c]pyran-4-one (CID 11325323) is 2-(tert-butylamino)-6-methyl-3-(4-nitrophenyl)furo[3,2-c]pyran-4-one.
What is the SMILES notation for 2-(tert-butylamino)-6-methyl-3-(4-nitrophenyl)furo[3,2-c]pyran-4-one?
The canonical SMILES for 2-(tert-butylamino)-6-methyl-3-(4-nitrophenyl)furo[3,2-c]pyran-4-one is Cc1cc2oc(NC(C)(C)C)c(-c3ccc([N+](=O)[O-])cc3)c2c(=O)o1.
What is the InChIKey of 2-(tert-butylamino)-6-methyl-3-(4-nitrophenyl)furo[3,2-c]pyran-4-one?
The InChIKey is PFQKDIFHJIWORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-10-9-13-15(17(21)24-10)14(16(25-13)19-18(2,3)4)11-5-7-12(8-6-11)20(22)23/h5-9,19H,1-4H3.
What are the key properties of 2-(tert-butylamino)-6-methyl-3-(4-nitrophenyl)furo[3,2-c]pyran-4-one?
2-(tert-butylamino)-6-methyl-3-(4-nitrophenyl)furo[3,2-c]pyran-4-one has a molecular weight of 342.35 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylamino)-6-methyl-3-(4-nitrophenyl)furo[3,2-c]pyran-4-one is sourced from PubChem (CID 11325323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).