9-(2-chlorophenyl)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)nonan-3-one

C19H26ClN3O — CID 91430359

IUPAC9-(2-chlorophenyl)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)nonan-3-one
SMILESCC(C)(C)C(=O)C(CCCCCc1ccccc1Cl)n1cncn1
InChIInChI=1S/C19H26ClN3O/c1-19(2,3)18(24)17(23-14-21-13-22-23)12-6-4-5-9-15-10-7-8-11-16(15)20/h7-8,10-11,13-14,17H,4-6,9,12H2,1-3H3
InChIKeyPEMKIFQKHRKOEJ-UHFFFAOYSA-N
MW347.89 g/mol
LogP4.89
Rot. Bonds8

About 9-(2-chlorophenyl)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)nonan-3-one

9-(2-chlorophenyl)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)nonan-3-one (PubChem CID 91430359) has the molecular formula C19H26ClN3O and a molecular weight of 347.89 g/mol. Its IUPAC name is 9-(2-chlorophenyl)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)nonan-3-one.

Molecular Properties

Compound Name9-(2-chlorophenyl)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)nonan-3-one
PubChem CID91430359
Molecular FormulaC19H26ClN3O
Molecular Weight347.89 g/mol
Exact Mass347.18
IUPAC Name9-(2-chlorophenyl)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)nonan-3-one
SMILESCC(C)(C)C(=O)C(CCCCCc1ccccc1Cl)n1cncn1
InChIInChI=1S/C19H26ClN3O/c1-19(2,3)18(24)17(23-14-21-13-22-23)12-6-4-5-9-15-10-7-8-11-16(15)20/h7-8,10-11,13-14,17H,4-6,9,12H2,1-3H3
InChIKeyPEMKIFQKHRKOEJ-UHFFFAOYSA-N
XLogP4.89
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.89
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(2-chlorophenyl)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)nonan-3-one?
The IUPAC name of 9-(2-chlorophenyl)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)nonan-3-one (CID 91430359) is 9-(2-chlorophenyl)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)nonan-3-one.
What is the SMILES notation for 9-(2-chlorophenyl)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)nonan-3-one?
The canonical SMILES for 9-(2-chlorophenyl)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)nonan-3-one is CC(C)(C)C(=O)C(CCCCCc1ccccc1Cl)n1cncn1.
What is the InChIKey of 9-(2-chlorophenyl)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)nonan-3-one?
The InChIKey is PEMKIFQKHRKOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN3O/c1-19(2,3)18(24)17(23-14-21-13-22-23)12-6-4-5-9-15-10-7-8-11-16(15)20/h7-8,10-11,13-14,17H,4-6,9,12H2,1-3H3.
What are the key properties of 9-(2-chlorophenyl)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)nonan-3-one?
9-(2-chlorophenyl)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)nonan-3-one has a molecular weight of 347.89 g/mol, XLogP of 4.89, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-chlorophenyl)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)nonan-3-one is sourced from PubChem (CID 91430359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).