1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)propan-1-one;nitric acid

C11H10Cl2N4O4 — CID 2850152

IUPAC1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)propan-1-one;nitric acid
SMILESCC(C(=O)c1ccc(Cl)cc1Cl)n1cncn1.O=[N+]([O-])O
InChIInChI=1S/C11H9Cl2N3O.HNO3/c1-7(16-6-14-5-15-16)11(17)9-3-2-8(12)4-10(9)13;2-1(3)4/h2-7H,1H3;(H,2,3,4)
InChIKeyQMPJVDXKTAHRPT-UHFFFAOYSA-N
MW333.13 g/mol
LogP2.68
Rot. Bonds3

About 1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)propan-1-one;nitric acid

1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)propan-1-one;nitric acid (PubChem CID 2850152) has the molecular formula C11H10Cl2N4O4 and a molecular weight of 333.13 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)propan-1-one;nitric acid.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)propan-1-one;nitric acid
PubChem CID2850152
Molecular FormulaC11H10Cl2N4O4
Molecular Weight333.13 g/mol
Exact Mass332.01
IUPAC Name1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)propan-1-one;nitric acid
SMILESCC(C(=O)c1ccc(Cl)cc1Cl)n1cncn1.O=[N+]([O-])O
InChIInChI=1S/C11H9Cl2N3O.HNO3/c1-7(16-6-14-5-15-16)11(17)9-3-2-8(12)4-10(9)13;2-1(3)4/h2-7H,1H3;(H,2,3,4)
InChIKeyQMPJVDXKTAHRPT-UHFFFAOYSA-N
XLogP2.68
TPSA111.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.13
LogP ≤ 52.68
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 1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)propan-1-one;nitric acid?
The IUPAC name of 1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)propan-1-one;nitric acid (CID 2850152) is 1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)propan-1-one;nitric acid.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)propan-1-one;nitric acid?
The canonical SMILES for 1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)propan-1-one;nitric acid is CC(C(=O)c1ccc(Cl)cc1Cl)n1cncn1.O=[N+]([O-])O.
What is the InChIKey of 1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)propan-1-one;nitric acid?
The InChIKey is QMPJVDXKTAHRPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2N3O.HNO3/c1-7(16-6-14-5-15-16)11(17)9-3-2-8(12)4-10(9)13;2-1(3)4/h2-7H,1H3;(H,2,3,4).
What are the key properties of 1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)propan-1-one;nitric acid?
1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)propan-1-one;nitric acid has a molecular weight of 333.13 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)propan-1-one;nitric acid is sourced from PubChem (CID 2850152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).