2-[5-(3-nitrophenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

C20H14N4O4 — CID 58584379

IUPAC2-[5-(3-nitrophenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESO=C1NCCn2c(-c3ccc(-c4cccc([N+](=O)[O-])c4)o3)nc3cccc1c32
InChIInChI=1S/C20H14N4O4/c25-20-14-5-2-6-15-18(14)23(10-9-21-20)19(22-15)17-8-7-16(28-17)12-3-1-4-13(11-12)24(26)27/h1-8,11H,9-10H2,(H,21,25)
InChIKeyCJZXYBJTZJYYRK-UHFFFAOYSA-N
MW374.36 g/mol
LogP3.61
Rot. Bonds3

About 2-[5-(3-nitrophenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

2-[5-(3-nitrophenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (PubChem CID 58584379) has the molecular formula C20H14N4O4 and a molecular weight of 374.36 g/mol. Its IUPAC name is 2-[5-(3-nitrophenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Name2-[5-(3-nitrophenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
PubChem CID58584379
Molecular FormulaC20H14N4O4
Molecular Weight374.36 g/mol
Exact Mass374.10
IUPAC Name2-[5-(3-nitrophenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESO=C1NCCn2c(-c3ccc(-c4cccc([N+](=O)[O-])c4)o3)nc3cccc1c32
InChIInChI=1S/C20H14N4O4/c25-20-14-5-2-6-15-18(14)23(10-9-21-20)19(22-15)17-8-7-16(28-17)12-3-1-4-13(11-12)24(26)27/h1-8,11H,9-10H2,(H,21,25)
InChIKeyCJZXYBJTZJYYRK-UHFFFAOYSA-N
XLogP3.61
TPSA103.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-nitrophenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The IUPAC name of 2-[5-(3-nitrophenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (CID 58584379) is 2-[5-(3-nitrophenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.
What is the SMILES notation for 2-[5-(3-nitrophenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The canonical SMILES for 2-[5-(3-nitrophenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is O=C1NCCn2c(-c3ccc(-c4cccc([N+](=O)[O-])c4)o3)nc3cccc1c32.
What is the InChIKey of 2-[5-(3-nitrophenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The InChIKey is CJZXYBJTZJYYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O4/c25-20-14-5-2-6-15-18(14)23(10-9-21-20)19(22-15)17-8-7-16(28-17)12-3-1-4-13(11-12)24(26)27/h1-8,11H,9-10H2,(H,21,25).
What are the key properties of 2-[5-(3-nitrophenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
2-[5-(3-nitrophenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one has a molecular weight of 374.36 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-nitrophenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 58584379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).