2-methyl-5-[(5-methylfuran-2-yl)-(4-nitrophenyl)methyl]furan

C17H15NO4 — CID 2753237

IUPAC2-methyl-5-[(5-methylfuran-2-yl)-(4-nitrophenyl)methyl]furan
SMILESCc1ccc(C(c2ccc([N+](=O)[O-])cc2)c2ccc(C)o2)o1
InChIInChI=1S/C17H15NO4/c1-11-3-9-15(21-11)17(16-10-4-12(2)22-16)13-5-7-14(8-6-13)18(19)20/h3-10,17H,1-2H3
InChIKeyBRZPYEQKKPNOFG-UHFFFAOYSA-N
MW297.31 g/mol
LogP4.58
Rot. Bonds4

About 2-methyl-5-[(5-methylfuran-2-yl)-(4-nitrophenyl)methyl]furan

2-methyl-5-[(5-methylfuran-2-yl)-(4-nitrophenyl)methyl]furan (PubChem CID 2753237) 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)-(4-nitrophenyl)methyl]furan.

Molecular Properties

Compound Name2-methyl-5-[(5-methylfuran-2-yl)-(4-nitrophenyl)methyl]furan
PubChem CID2753237
Molecular FormulaC17H15NO4
Molecular Weight297.31 g/mol
Exact Mass297.10
IUPAC Name2-methyl-5-[(5-methylfuran-2-yl)-(4-nitrophenyl)methyl]furan
SMILESCc1ccc(C(c2ccc([N+](=O)[O-])cc2)c2ccc(C)o2)o1
InChIInChI=1S/C17H15NO4/c1-11-3-9-15(21-11)17(16-10-4-12(2)22-16)13-5-7-14(8-6-13)18(19)20/h3-10,17H,1-2H3
InChIKeyBRZPYEQKKPNOFG-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)-(4-nitrophenyl)methyl]furan?
The IUPAC name of 2-methyl-5-[(5-methylfuran-2-yl)-(4-nitrophenyl)methyl]furan (CID 2753237) is 2-methyl-5-[(5-methylfuran-2-yl)-(4-nitrophenyl)methyl]furan.
What is the SMILES notation for 2-methyl-5-[(5-methylfuran-2-yl)-(4-nitrophenyl)methyl]furan?
The canonical SMILES for 2-methyl-5-[(5-methylfuran-2-yl)-(4-nitrophenyl)methyl]furan is Cc1ccc(C(c2ccc([N+](=O)[O-])cc2)c2ccc(C)o2)o1.
What is the InChIKey of 2-methyl-5-[(5-methylfuran-2-yl)-(4-nitrophenyl)methyl]furan?
The InChIKey is BRZPYEQKKPNOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4/c1-11-3-9-15(21-11)17(16-10-4-12(2)22-16)13-5-7-14(8-6-13)18(19)20/h3-10,17H,1-2H3.
What are the key properties of 2-methyl-5-[(5-methylfuran-2-yl)-(4-nitrophenyl)methyl]furan?
2-methyl-5-[(5-methylfuran-2-yl)-(4-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)-(4-nitrophenyl)methyl]furan is sourced from PubChem (CID 2753237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).