4-amino-3-nitro-N-(1,2,4-triazin-3-yl)benzamide

C10H8N6O3 — CID 114389514

IUPAC4-amino-3-nitro-N-(1,2,4-triazin-3-yl)benzamide
SMILESNc1ccc(C(=O)Nc2nccnn2)cc1[N+](=O)[O-]
InChIInChI=1S/C10H8N6O3/c11-7-2-1-6(5-8(7)16(18)19)9(17)14-10-12-3-4-13-15-10/h1-5H,11H2,(H,12,14,15,17)
InChIKeyBMRGUPCFFUEKBT-UHFFFAOYSA-N
MW260.21 g/mol
LogP0.61
Rot. Bonds3

About 4-amino-3-nitro-N-(1,2,4-triazin-3-yl)benzamide

4-amino-3-nitro-N-(1,2,4-triazin-3-yl)benzamide (PubChem CID 114389514) has the molecular formula C10H8N6O3 and a molecular weight of 260.21 g/mol. Its IUPAC name is 4-amino-3-nitro-N-(1,2,4-triazin-3-yl)benzamide.

Molecular Properties

Compound Name4-amino-3-nitro-N-(1,2,4-triazin-3-yl)benzamide
PubChem CID114389514
Molecular FormulaC10H8N6O3
Molecular Weight260.21 g/mol
Exact Mass260.07
IUPAC Name4-amino-3-nitro-N-(1,2,4-triazin-3-yl)benzamide
SMILESNc1ccc(C(=O)Nc2nccnn2)cc1[N+](=O)[O-]
InChIInChI=1S/C10H8N6O3/c11-7-2-1-6(5-8(7)16(18)19)9(17)14-10-12-3-4-13-15-10/h1-5H,11H2,(H,12,14,15,17)
InChIKeyBMRGUPCFFUEKBT-UHFFFAOYSA-N
XLogP0.61
TPSA136.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.21
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 25140841
4-amino-N-[4-(hydroxymethyl)phenyl]-3-nitrobenzamide
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4-amino-N-(1-amino-1-oxopropan-2-yl)-3-nitrobenzamide
CID 60698727
4-amino-N-cyclopentyl-3-nitrobenzamide
CID 25466600
4-amino-N-(2,4-dibromophenyl)-3-nitrobenzamide
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CID 60630970

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-nitro-N-(1,2,4-triazin-3-yl)benzamide?
The IUPAC name of 4-amino-3-nitro-N-(1,2,4-triazin-3-yl)benzamide (CID 114389514) is 4-amino-3-nitro-N-(1,2,4-triazin-3-yl)benzamide.
What is the SMILES notation for 4-amino-3-nitro-N-(1,2,4-triazin-3-yl)benzamide?
The canonical SMILES for 4-amino-3-nitro-N-(1,2,4-triazin-3-yl)benzamide is Nc1ccc(C(=O)Nc2nccnn2)cc1[N+](=O)[O-].
What is the InChIKey of 4-amino-3-nitro-N-(1,2,4-triazin-3-yl)benzamide?
The InChIKey is BMRGUPCFFUEKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N6O3/c11-7-2-1-6(5-8(7)16(18)19)9(17)14-10-12-3-4-13-15-10/h1-5H,11H2,(H,12,14,15,17).
What are the key properties of 4-amino-3-nitro-N-(1,2,4-triazin-3-yl)benzamide?
4-amino-3-nitro-N-(1,2,4-triazin-3-yl)benzamide has a molecular weight of 260.21 g/mol, XLogP of 0.61, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-nitro-N-(1,2,4-triazin-3-yl)benzamide is sourced from PubChem (CID 114389514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).