2-iodo-N-[1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide

C12H11IN6O3 — CID 1219191

IUPAC2-iodo-N-[1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide
SMILESCC(Cn1cnc([N+](=O)[O-])n1)=NNC(=O)c1ccccc1I
InChIInChI=1S/C12H11IN6O3/c1-8(6-18-7-14-12(17-18)19(21)22)15-16-11(20)9-4-2-3-5-10(9)13/h2-5,7H,6H2,1H3,(H,16,20)
InChIKeyWOXQGVMVYKAYNX-UHFFFAOYSA-N
MW414.16 g/mol
LogP1.60
Rot. Bonds5

About 2-iodo-N-[1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide

2-iodo-N-[1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide (PubChem CID 1219191) has the molecular formula C12H11IN6O3 and a molecular weight of 414.16 g/mol. Its IUPAC name is 2-iodo-N-[1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide.

Molecular Properties

Compound Name2-iodo-N-[1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide
PubChem CID1219191
Molecular FormulaC12H11IN6O3
Molecular Weight414.16 g/mol
Exact Mass413.99
IUPAC Name2-iodo-N-[1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide
SMILESCC(Cn1cnc([N+](=O)[O-])n1)=NNC(=O)c1ccccc1I
InChIInChI=1S/C12H11IN6O3/c1-8(6-18-7-14-12(17-18)19(21)22)15-16-11(20)9-4-2-3-5-10(9)13/h2-5,7H,6H2,1H3,(H,16,20)
InChIKeyWOXQGVMVYKAYNX-UHFFFAOYSA-N
XLogP1.60
TPSA115.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.16
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'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-iodo-N-[1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide?
The IUPAC name of 2-iodo-N-[1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide (CID 1219191) is 2-iodo-N-[1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide.
What is the SMILES notation for 2-iodo-N-[1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide?
The canonical SMILES for 2-iodo-N-[1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide is CC(Cn1cnc([N+](=O)[O-])n1)=NNC(=O)c1ccccc1I.
What is the InChIKey of 2-iodo-N-[1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide?
The InChIKey is WOXQGVMVYKAYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11IN6O3/c1-8(6-18-7-14-12(17-18)19(21)22)15-16-11(20)9-4-2-3-5-10(9)13/h2-5,7H,6H2,1H3,(H,16,20).
What are the key properties of 2-iodo-N-[1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide?
2-iodo-N-[1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide has a molecular weight of 414.16 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-[1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide is sourced from PubChem (CID 1219191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).