1-[5-(2-methyl-3-nitrophenyl)furan-2-yl]propan-2-one

C14H13NO4 — CID 114003688

IUPAC1-[5-(2-methyl-3-nitrophenyl)furan-2-yl]propan-2-one
SMILESCC(=O)Cc1ccc(-c2cccc([N+](=O)[O-])c2C)o1
InChIInChI=1S/C14H13NO4/c1-9(16)8-11-6-7-14(19-11)12-4-3-5-13(10(12)2)15(17)18/h3-7H,8H2,1-2H3
InChIKeyFLMVZNDEZZWTIJ-UHFFFAOYSA-N
MW259.26 g/mol
LogP3.29
Rot. Bonds4

About 1-[5-(2-methyl-3-nitrophenyl)furan-2-yl]propan-2-one

1-[5-(2-methyl-3-nitrophenyl)furan-2-yl]propan-2-one (PubChem CID 114003688) has the molecular formula C14H13NO4 and a molecular weight of 259.26 g/mol. Its IUPAC name is 1-[5-(2-methyl-3-nitrophenyl)furan-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[5-(2-methyl-3-nitrophenyl)furan-2-yl]propan-2-one
PubChem CID114003688
Molecular FormulaC14H13NO4
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC Name1-[5-(2-methyl-3-nitrophenyl)furan-2-yl]propan-2-one
SMILESCC(=O)Cc1ccc(-c2cccc([N+](=O)[O-])c2C)o1
InChIInChI=1S/C14H13NO4/c1-9(16)8-11-6-7-14(19-11)12-4-3-5-13(10(12)2)15(17)18/h3-7H,8H2,1-2H3
InChIKeyFLMVZNDEZZWTIJ-UHFFFAOYSA-N
XLogP3.29
TPSA73.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 53.29
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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Related Compounds

1-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]propan-2-one
CID 63086137
(E)-N-hydroxy-3-[5-(2-methyl-3-nitrophenyl)furan-2-yl]prop-2-enamide
CID 91678271
1-[5-(2-bromo-3-chlorophenyl)furan-2-yl]propan-2-one
CID 103481074
[5-(2-nitrophenyl)furan-2-yl]methanamine
CID 82114007
prop-2-ynyl (E)-3-[5-(2-methyl-3-nitrophenyl)furan-2-yl]prop-2-enoate
CID 91675697
1-[5-(2-nitrophenyl)furan-2-yl]ethanone
CID 2755858
[5-(2-methyl-3-nitrophenyl)-1,3-oxazol-2-yl]methanamine
CID 65179785
2-[5-(2-methyl-3-nitrophenyl)furan-2-yl]-1,3-thiazolidine-4-carboxylic acid
CID 4226691
4-acetamido-N-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 5236886
2-amino-3-[5-(2-nitrophenyl)furan-2-yl]propanoic acid
CID 170879545
N-[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]-2-methyl-3-nitrobenzamide
CID 28671455
1-[5-(2,4,5-trichlorophenyl)furan-2-yl]propan-2-one
CID 63098551

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-methyl-3-nitrophenyl)furan-2-yl]propan-2-one?
The IUPAC name of 1-[5-(2-methyl-3-nitrophenyl)furan-2-yl]propan-2-one (CID 114003688) is 1-[5-(2-methyl-3-nitrophenyl)furan-2-yl]propan-2-one.
What is the SMILES notation for 1-[5-(2-methyl-3-nitrophenyl)furan-2-yl]propan-2-one?
The canonical SMILES for 1-[5-(2-methyl-3-nitrophenyl)furan-2-yl]propan-2-one is CC(=O)Cc1ccc(-c2cccc([N+](=O)[O-])c2C)o1.
What is the InChIKey of 1-[5-(2-methyl-3-nitrophenyl)furan-2-yl]propan-2-one?
The InChIKey is FLMVZNDEZZWTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4/c1-9(16)8-11-6-7-14(19-11)12-4-3-5-13(10(12)2)15(17)18/h3-7H,8H2,1-2H3.
What are the key properties of 1-[5-(2-methyl-3-nitrophenyl)furan-2-yl]propan-2-one?
1-[5-(2-methyl-3-nitrophenyl)furan-2-yl]propan-2-one has a molecular weight of 259.26 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-methyl-3-nitrophenyl)furan-2-yl]propan-2-one is sourced from PubChem (CID 114003688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).