N-[1,3-bis(furan-2-ylmethyl)-2,6-dihydro-1H-1,3,5-triazin-1-ium-4-yl]nitramide

C13H16N5O4+ — CID 2285790

IUPACN-[1,3-bis(furan-2-ylmethyl)-2,6-dihydro-1H-1,3,5-triazin-1-ium-4-yl]nitramide
SMILESO=[N+]([O-])NC1=NC[NH+](Cc2ccco2)CN1Cc1ccco1
InChIInChI=1S/C13H15N5O4/c19-18(20)15-13-14-9-16(7-11-3-1-5-21-11)10-17(13)8-12-4-2-6-22-12/h1-6H,7-10H2,(H,14,15)/p+1
InChIKeyJVPFLGAVHMWNSY-UHFFFAOYSA-O
MW306.30 g/mol
LogP-0.17
Rot. Bonds5

About N-[1,3-bis(furan-2-ylmethyl)-2,6-dihydro-1H-1,3,5-triazin-1-ium-4-yl]nitramide

N-[1,3-bis(furan-2-ylmethyl)-2,6-dihydro-1H-1,3,5-triazin-1-ium-4-yl]nitramide (PubChem CID 2285790) has the molecular formula C13H16N5O4+ and a molecular weight of 306.30 g/mol. Its IUPAC name is N-[1,3-bis(furan-2-ylmethyl)-2,6-dihydro-1H-1,3,5-triazin-1-ium-4-yl]nitramide.

Molecular Properties

Compound NameN-[1,3-bis(furan-2-ylmethyl)-2,6-dihydro-1H-1,3,5-triazin-1-ium-4-yl]nitramide
PubChem CID2285790
Molecular FormulaC13H16N5O4+
Molecular Weight306.30 g/mol
Exact Mass306.12
IUPAC NameN-[1,3-bis(furan-2-ylmethyl)-2,6-dihydro-1H-1,3,5-triazin-1-ium-4-yl]nitramide
SMILESO=[N+]([O-])NC1=NC[NH+](Cc2ccco2)CN1Cc1ccco1
InChIInChI=1S/C13H15N5O4/c19-18(20)15-13-14-9-16(7-11-3-1-5-21-11)10-17(13)8-12-4-2-6-22-12/h1-6H,7-10H2,(H,14,15)/p+1
InChIKeyJVPFLGAVHMWNSY-UHFFFAOYSA-O
XLogP-0.17
TPSA101.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.30
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', '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 N-[1,3-bis(furan-2-ylmethyl)-2,6-dihydro-1H-1,3,5-triazin-1-ium-4-yl]nitramide?
The IUPAC name of N-[1,3-bis(furan-2-ylmethyl)-2,6-dihydro-1H-1,3,5-triazin-1-ium-4-yl]nitramide (CID 2285790) is N-[1,3-bis(furan-2-ylmethyl)-2,6-dihydro-1H-1,3,5-triazin-1-ium-4-yl]nitramide.
What is the SMILES notation for N-[1,3-bis(furan-2-ylmethyl)-2,6-dihydro-1H-1,3,5-triazin-1-ium-4-yl]nitramide?
The canonical SMILES for N-[1,3-bis(furan-2-ylmethyl)-2,6-dihydro-1H-1,3,5-triazin-1-ium-4-yl]nitramide is O=[N+]([O-])NC1=NC[NH+](Cc2ccco2)CN1Cc1ccco1.
What is the InChIKey of N-[1,3-bis(furan-2-ylmethyl)-2,6-dihydro-1H-1,3,5-triazin-1-ium-4-yl]nitramide?
The InChIKey is JVPFLGAVHMWNSY-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H15N5O4/c19-18(20)15-13-14-9-16(7-11-3-1-5-21-11)10-17(13)8-12-4-2-6-22-12/h1-6H,7-10H2,(H,14,15)/p+1.
What are the key properties of N-[1,3-bis(furan-2-ylmethyl)-2,6-dihydro-1H-1,3,5-triazin-1-ium-4-yl]nitramide?
N-[1,3-bis(furan-2-ylmethyl)-2,6-dihydro-1H-1,3,5-triazin-1-ium-4-yl]nitramide has a molecular weight of 306.30 g/mol, XLogP of -0.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,3-bis(furan-2-ylmethyl)-2,6-dihydro-1H-1,3,5-triazin-1-ium-4-yl]nitramide is sourced from PubChem (CID 2285790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).