2-methyl-5-[(5-methylfuran-2-yl)-(3-nitrophenyl)methyl]furan

C17H15NO4 — CID 12840323

IUPAC2-methyl-5-[(5-methylfuran-2-yl)-(3-nitrophenyl)methyl]furan
SMILESCc1ccc(C(c2cccc([N+](=O)[O-])c2)c2ccc(C)o2)o1
InChIInChI=1S/C17H15NO4/c1-11-6-8-15(21-11)17(16-9-7-12(2)22-16)13-4-3-5-14(10-13)18(19)20/h3-10,17H,1-2H3
InChIKeyWMRKMJALGKNGRQ-UHFFFAOYSA-N
MW297.31 g/mol
LogP4.58
Rot. Bonds4

About 2-methyl-5-[(5-methylfuran-2-yl)-(3-nitrophenyl)methyl]furan

2-methyl-5-[(5-methylfuran-2-yl)-(3-nitrophenyl)methyl]furan (PubChem CID 12840323) has the molecular formula C17H15NO4 and a molecular weight of 297.31 g/mol. Its IUPAC name is 2-methyl-5-[(5-methylfuran-2-yl)-(3-nitrophenyl)methyl]furan.

Molecular Properties

Compound Name2-methyl-5-[(5-methylfuran-2-yl)-(3-nitrophenyl)methyl]furan
PubChem CID12840323
Molecular FormulaC17H15NO4
Molecular Weight297.31 g/mol
Exact Mass297.10
IUPAC Name2-methyl-5-[(5-methylfuran-2-yl)-(3-nitrophenyl)methyl]furan
SMILESCc1ccc(C(c2cccc([N+](=O)[O-])c2)c2ccc(C)o2)o1
InChIInChI=1S/C17H15NO4/c1-11-6-8-15(21-11)17(16-9-7-12(2)22-16)13-4-3-5-14(10-13)18(19)20/h3-10,17H,1-2H3
InChIKeyWMRKMJALGKNGRQ-UHFFFAOYSA-N
XLogP4.58
TPSA69.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 54.58
H-Bond Donors ≤ 50
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 2-methyl-5-[(5-methylfuran-2-yl)-(3-nitrophenyl)methyl]furan?
The IUPAC name of 2-methyl-5-[(5-methylfuran-2-yl)-(3-nitrophenyl)methyl]furan (CID 12840323) is 2-methyl-5-[(5-methylfuran-2-yl)-(3-nitrophenyl)methyl]furan.
What is the SMILES notation for 2-methyl-5-[(5-methylfuran-2-yl)-(3-nitrophenyl)methyl]furan?
The canonical SMILES for 2-methyl-5-[(5-methylfuran-2-yl)-(3-nitrophenyl)methyl]furan is Cc1ccc(C(c2cccc([N+](=O)[O-])c2)c2ccc(C)o2)o1.
What is the InChIKey of 2-methyl-5-[(5-methylfuran-2-yl)-(3-nitrophenyl)methyl]furan?
The InChIKey is WMRKMJALGKNGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4/c1-11-6-8-15(21-11)17(16-9-7-12(2)22-16)13-4-3-5-14(10-13)18(19)20/h3-10,17H,1-2H3.
What are the key properties of 2-methyl-5-[(5-methylfuran-2-yl)-(3-nitrophenyl)methyl]furan?
2-methyl-5-[(5-methylfuran-2-yl)-(3-nitrophenyl)methyl]furan has a molecular weight of 297.31 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(5-methylfuran-2-yl)-(3-nitrophenyl)methyl]furan is sourced from PubChem (CID 12840323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).