1-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]propan-2-one

C14H13NO5 — CID 63086137

IUPAC1-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]propan-2-one
SMILESCOc1cc([N+](=O)[O-])ccc1-c1ccc(CC(C)=O)o1
InChIInChI=1S/C14H13NO5/c1-9(16)7-11-4-6-13(20-11)12-5-3-10(15(17)18)8-14(12)19-2/h3-6,8H,7H2,1-2H3
InChIKeyLQSSXAROKDEAKH-UHFFFAOYSA-N
MW275.26 g/mol
LogP2.99
Rot. Bonds5

About 1-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]propan-2-one

1-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]propan-2-one (PubChem CID 63086137) has the molecular formula C14H13NO5 and a molecular weight of 275.26 g/mol. Its IUPAC name is 1-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]propan-2-one
PubChem CID63086137
Molecular FormulaC14H13NO5
Molecular Weight275.26 g/mol
Exact Mass275.08
IUPAC Name1-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]propan-2-one
SMILESCOc1cc([N+](=O)[O-])ccc1-c1ccc(CC(C)=O)o1
InChIInChI=1S/C14H13NO5/c1-9(16)7-11-4-6-13(20-11)12-5-3-10(15(17)18)8-14(12)19-2/h3-6,8H,7H2,1-2H3
InChIKeyLQSSXAROKDEAKH-UHFFFAOYSA-N
XLogP2.99
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 52.99
H-Bond Donors ≤ 50
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

5-(2-methoxy-4-nitrophenyl)furan-2-carboxylic acid
CID 960532
2-bromo-5-(2-methoxy-4-nitrophenyl)furan
CID 134092642
5-(2-methoxy-4-nitrophenyl)-N,N-dimethylfuran-2-carbothioamide
CID 51983792
N-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 886623
5-(2-methoxy-4-nitrophenyl)-N-(2-methoxyphenyl)furan-2-carboxamide
CID 2273249
N-[(Z)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-2-(4-methylphenyl)acetamide
CID 126364062
N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]-2-(4-nitrophenoxy)acetamide
CID 28677391
1-[5-(2-methyl-3-nitrophenyl)furan-2-yl]propan-2-one
CID 114003688
1-(2-amino-5-nitrophenyl)propan-2-one
CID 130926126
2-[(5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126147586
tert-butyl N-[(E)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]carbamate
CID 6883311
N-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 50883538

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]propan-2-one?
The IUPAC name of 1-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]propan-2-one (CID 63086137) is 1-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]propan-2-one.
What is the SMILES notation for 1-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]propan-2-one?
The canonical SMILES for 1-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]propan-2-one is COc1cc([N+](=O)[O-])ccc1-c1ccc(CC(C)=O)o1.
What is the InChIKey of 1-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]propan-2-one?
The InChIKey is LQSSXAROKDEAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO5/c1-9(16)7-11-4-6-13(20-11)12-5-3-10(15(17)18)8-14(12)19-2/h3-6,8H,7H2,1-2H3.
What are the key properties of 1-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]propan-2-one?
1-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]propan-2-one has a molecular weight of 275.26 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]propan-2-one is sourced from PubChem (CID 63086137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).