5-[[3-azido-5-(azidomethyl)phenyl]methoxymethyl]-3-methylfuro[2,3-c]pyran-2-one

C17H14N6O4 — CID 51003128

IUPAC5-[[3-azido-5-(azidomethyl)phenyl]methoxymethyl]-3-methylfuro[2,3-c]pyran-2-one
SMILESCc1c2cc(COCc3cc(CN=[N+]=[N-])cc(N=[N+]=[N-])c3)occ-2oc1=O
InChIInChI=1S/C17H14N6O4/c1-10-15-5-14(26-9-16(15)27-17(10)24)8-25-7-12-2-11(6-20-22-18)3-13(4-12)21-23-19/h2-5,9H,6-8H2,1H3
InChIKeySBBAIYABKQOWAV-UHFFFAOYSA-N
MW366.34 g/mol
LogP5.11
Rot. Bonds7

About 5-[[3-azido-5-(azidomethyl)phenyl]methoxymethyl]-3-methylfuro[2,3-c]pyran-2-one

5-[[3-azido-5-(azidomethyl)phenyl]methoxymethyl]-3-methylfuro[2,3-c]pyran-2-one (PubChem CID 51003128) has the molecular formula C17H14N6O4 and a molecular weight of 366.34 g/mol. Its IUPAC name is 5-[[3-azido-5-(azidomethyl)phenyl]methoxymethyl]-3-methylfuro[2,3-c]pyran-2-one.

Molecular Properties

Compound Name5-[[3-azido-5-(azidomethyl)phenyl]methoxymethyl]-3-methylfuro[2,3-c]pyran-2-one
PubChem CID51003128
Molecular FormulaC17H14N6O4
Molecular Weight366.34 g/mol
Exact Mass366.11
IUPAC Name5-[[3-azido-5-(azidomethyl)phenyl]methoxymethyl]-3-methylfuro[2,3-c]pyran-2-one
SMILESCc1c2cc(COCc3cc(CN=[N+]=[N-])cc(N=[N+]=[N-])c3)occ-2oc1=O
InChIInChI=1S/C17H14N6O4/c1-10-15-5-14(26-9-16(15)27-17(10)24)8-25-7-12-2-11(6-20-22-18)3-13(4-12)21-23-19/h2-5,9H,6-8H2,1H3
InChIKeySBBAIYABKQOWAV-UHFFFAOYSA-N
XLogP5.11
TPSA150.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.34
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze 5-[[3-azido-5-(azidomethyl)phenyl]methoxymethyl]-3-methylfuro[2,3-c]pyran-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[3-azido-5-(azidomethyl)phenyl]methoxymethyl]-3-methylfuro[2,3-c]pyran-2-one?
The IUPAC name of 5-[[3-azido-5-(azidomethyl)phenyl]methoxymethyl]-3-methylfuro[2,3-c]pyran-2-one (CID 51003128) is 5-[[3-azido-5-(azidomethyl)phenyl]methoxymethyl]-3-methylfuro[2,3-c]pyran-2-one.
What is the SMILES notation for 5-[[3-azido-5-(azidomethyl)phenyl]methoxymethyl]-3-methylfuro[2,3-c]pyran-2-one?
The canonical SMILES for 5-[[3-azido-5-(azidomethyl)phenyl]methoxymethyl]-3-methylfuro[2,3-c]pyran-2-one is Cc1c2cc(COCc3cc(CN=[N+]=[N-])cc(N=[N+]=[N-])c3)occ-2oc1=O.
What is the InChIKey of 5-[[3-azido-5-(azidomethyl)phenyl]methoxymethyl]-3-methylfuro[2,3-c]pyran-2-one?
The InChIKey is SBBAIYABKQOWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6O4/c1-10-15-5-14(26-9-16(15)27-17(10)24)8-25-7-12-2-11(6-20-22-18)3-13(4-12)21-23-19/h2-5,9H,6-8H2,1H3.
What are the key properties of 5-[[3-azido-5-(azidomethyl)phenyl]methoxymethyl]-3-methylfuro[2,3-c]pyran-2-one?
5-[[3-azido-5-(azidomethyl)phenyl]methoxymethyl]-3-methylfuro[2,3-c]pyran-2-one has a molecular weight of 366.34 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-azido-5-(azidomethyl)phenyl]methoxymethyl]-3-methylfuro[2,3-c]pyran-2-one is sourced from PubChem (CID 51003128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).