3-azido-4-(3,4-dimethoxyphenyl)-2H-furan-5-one

C12H11N3O4 — CID 10848969

IUPAC3-azido-4-(3,4-dimethoxyphenyl)-2H-furan-5-one
SMILESCOc1ccc(C2=C(N=[N+]=[N-])COC2=O)cc1OC
InChIInChI=1S/C12H11N3O4/c1-17-9-4-3-7(5-10(9)18-2)11-8(14-15-13)6-19-12(11)16/h3-5H,6H2,1-2H3
InChIKeyDTFJHNZQRXVVQL-UHFFFAOYSA-N
MW261.24 g/mol
LogP2.28
Rot. Bonds4

About 3-azido-4-(3,4-dimethoxyphenyl)-2H-furan-5-one

3-azido-4-(3,4-dimethoxyphenyl)-2H-furan-5-one (PubChem CID 10848969) has the molecular formula C12H11N3O4 and a molecular weight of 261.24 g/mol. Its IUPAC name is 3-azido-4-(3,4-dimethoxyphenyl)-2H-furan-5-one.

Molecular Properties

Compound Name3-azido-4-(3,4-dimethoxyphenyl)-2H-furan-5-one
PubChem CID10848969
Molecular FormulaC12H11N3O4
Molecular Weight261.24 g/mol
Exact Mass261.07
IUPAC Name3-azido-4-(3,4-dimethoxyphenyl)-2H-furan-5-one
SMILESCOc1ccc(C2=C(N=[N+]=[N-])COC2=O)cc1OC
InChIInChI=1S/C12H11N3O4/c1-17-9-4-3-7(5-10(9)18-2)11-8(14-15-13)6-19-12(11)16/h3-5H,6H2,1-2H3
InChIKeyDTFJHNZQRXVVQL-UHFFFAOYSA-N
XLogP2.28
TPSA93.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

3-(2-bromoethoxy)-4-(3,4-dimethoxyphenyl)-2H-furan-5-one
CID 141343674
4-(3,4-dimethoxyphenyl)-3-(2-methoxyanilino)-2H-furan-5-one
CID 139081940
3-(3,4-dimethoxyphenyl)-4-naphthalen-1-yl-2H-furan-5-one
CID 125282222
9-(3,4-dimethoxyphenyl)-4-hydroxy-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one
CID 10500931
4-(3,5-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-2H-furan-5-one
CID 142656705
3-(4-methoxy-3-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)-2H-furan-5-one
CID 11850777
3-(3,4-dimethoxyphenyl)-4-hydroxynaphthalene-1,2-dione
CID 10781237
3-(3,4-dimethoxyphenyl)-1,2-dihydropyrrol-5-one
CID 10466009
1-[5-(3,4-dimethoxyphenyl)-3,4-dihydroxyfuran-2-yl]pyrrolidin-2-one
CID 90080933
methyl (2E)-2-(3,4-dimethoxyphenyl)-2-[4-(3,4-dimethoxyphenyl)-3-hydroxy-5-oxofuran-2-ylidene]acetate
CID 54675942
2-(3,4-dimethoxyphenyl)-3-(trifluoromethyl)naphthalene-1,4-dione
CID 132607808
5-(3,4-dimethoxyphenyl)-2-(2-methoxyphenyl)-1H-pyrazol-3-one
CID 16765792

Frequently Asked Questions

What is the IUPAC name of 3-azido-4-(3,4-dimethoxyphenyl)-2H-furan-5-one?
The IUPAC name of 3-azido-4-(3,4-dimethoxyphenyl)-2H-furan-5-one (CID 10848969) is 3-azido-4-(3,4-dimethoxyphenyl)-2H-furan-5-one.
What is the SMILES notation for 3-azido-4-(3,4-dimethoxyphenyl)-2H-furan-5-one?
The canonical SMILES for 3-azido-4-(3,4-dimethoxyphenyl)-2H-furan-5-one is COc1ccc(C2=C(N=[N+]=[N-])COC2=O)cc1OC.
What is the InChIKey of 3-azido-4-(3,4-dimethoxyphenyl)-2H-furan-5-one?
The InChIKey is DTFJHNZQRXVVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4/c1-17-9-4-3-7(5-10(9)18-2)11-8(14-15-13)6-19-12(11)16/h3-5H,6H2,1-2H3.
What are the key properties of 3-azido-4-(3,4-dimethoxyphenyl)-2H-furan-5-one?
3-azido-4-(3,4-dimethoxyphenyl)-2H-furan-5-one has a molecular weight of 261.24 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azido-4-(3,4-dimethoxyphenyl)-2H-furan-5-one is sourced from PubChem (CID 10848969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).