1-[5-(furan-2-ylmethoxy)-2-nitrophenyl]ethanone

C13H11NO5 — CID 104613742

IUPAC1-[5-(furan-2-ylmethoxy)-2-nitrophenyl]ethanone
SMILESCC(=O)c1cc(OCc2ccco2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H11NO5/c1-9(15)12-7-10(4-5-13(12)14(16)17)19-8-11-3-2-6-18-11/h2-7H,8H2,1H3
InChIKeyMTANIGJBBCJYPK-UHFFFAOYSA-N
MW261.23 g/mol
LogP2.97
Rot. Bonds5

About 1-[5-(furan-2-ylmethoxy)-2-nitrophenyl]ethanone

1-[5-(furan-2-ylmethoxy)-2-nitrophenyl]ethanone (PubChem CID 104613742) has the molecular formula C13H11NO5 and a molecular weight of 261.23 g/mol. Its IUPAC name is 1-[5-(furan-2-ylmethoxy)-2-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[5-(furan-2-ylmethoxy)-2-nitrophenyl]ethanone
PubChem CID104613742
Molecular FormulaC13H11NO5
Molecular Weight261.23 g/mol
Exact Mass261.06
IUPAC Name1-[5-(furan-2-ylmethoxy)-2-nitrophenyl]ethanone
SMILESCC(=O)c1cc(OCc2ccco2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H11NO5/c1-9(15)12-7-10(4-5-13(12)14(16)17)19-8-11-3-2-6-18-11/h2-7H,8H2,1H3
InChIKeyMTANIGJBBCJYPK-UHFFFAOYSA-N
XLogP2.97
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.23
LogP ≤ 52.97
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

1-[5-(3-methoxy-3-methylbutoxy)-2-nitrophenyl]ethanone
CID 106665886
1-[5-(furan-2-ylmethoxy)-2-pyridinyl]ethanone
CID 83120059
2-chloro-4-(furan-2-ylmethoxy)benzoic acid
CID 62946408
1-[4-[(2-hydroxyphenyl)methoxy]-2-nitrophenyl]ethanone
CID 91863294
1-[2-nitro-5-(oxetan-3-yloxy)phenyl]ethanone
CID 102606558
1-[4-[(3-hydroxyphenyl)methoxy]-2-nitrophenyl]ethanone
CID 91863307
5-[(3-chloro-4-nitrophenoxy)methyl]-2-methylfuran-3-carboxylic acid
CID 62113250
1-[5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-2-nitrophenyl]ethanone
CID 104613756
2-[(3-methyl-4-nitrophenoxy)methyl]furan-3-carboxylic acid
CID 43394487
(E)-1-(2-nitro-5-phenylmethoxyphenyl)but-2-en-1-one
CID 21353731
1-[5-(2,3-difluorophenoxy)-2-nitrophenyl]ethanone
CID 104613840
1-(5-cyclohexyloxy-2-nitrophenyl)ethanone
CID 104613740

Frequently Asked Questions

What is the IUPAC name of 1-[5-(furan-2-ylmethoxy)-2-nitrophenyl]ethanone?
The IUPAC name of 1-[5-(furan-2-ylmethoxy)-2-nitrophenyl]ethanone (CID 104613742) is 1-[5-(furan-2-ylmethoxy)-2-nitrophenyl]ethanone.
What is the SMILES notation for 1-[5-(furan-2-ylmethoxy)-2-nitrophenyl]ethanone?
The canonical SMILES for 1-[5-(furan-2-ylmethoxy)-2-nitrophenyl]ethanone is CC(=O)c1cc(OCc2ccco2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[5-(furan-2-ylmethoxy)-2-nitrophenyl]ethanone?
The InChIKey is MTANIGJBBCJYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO5/c1-9(15)12-7-10(4-5-13(12)14(16)17)19-8-11-3-2-6-18-11/h2-7H,8H2,1H3.
What are the key properties of 1-[5-(furan-2-ylmethoxy)-2-nitrophenyl]ethanone?
1-[5-(furan-2-ylmethoxy)-2-nitrophenyl]ethanone has a molecular weight of 261.23 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(furan-2-ylmethoxy)-2-nitrophenyl]ethanone is sourced from PubChem (CID 104613742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).