6-chloro-3-[(4R)-4-(4-methylphenyl)-2-oxopentyl]-1,2,3-benzotriazin-4-one

C19H18ClN3O2 — CID 147196887

IUPAC6-chloro-3-[(4R)-4-(4-methylphenyl)-2-oxopentyl]-1,2,3-benzotriazin-4-one
SMILESCc1ccc([C@H](C)CC(=O)Cn2nnc3ccc(Cl)cc3c2=O)cc1
InChIInChI=1S/C19H18ClN3O2/c1-12-3-5-14(6-4-12)13(2)9-16(24)11-23-19(25)17-10-15(20)7-8-18(17)21-22-23/h3-8,10,13H,9,11H2,1-2H3/t13-/m1/s1
InChIKeyCCNZNQOZXVLQDR-CYBMUJFWSA-N
MW355.83 g/mol
LogP3.52
Rot. Bonds5

About 6-chloro-3-[(4R)-4-(4-methylphenyl)-2-oxopentyl]-1,2,3-benzotriazin-4-one

6-chloro-3-[(4R)-4-(4-methylphenyl)-2-oxopentyl]-1,2,3-benzotriazin-4-one (PubChem CID 147196887) has the molecular formula C19H18ClN3O2 and a molecular weight of 355.83 g/mol. Its IUPAC name is 6-chloro-3-[(4R)-4-(4-methylphenyl)-2-oxopentyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name6-chloro-3-[(4R)-4-(4-methylphenyl)-2-oxopentyl]-1,2,3-benzotriazin-4-one
PubChem CID147196887
Molecular FormulaC19H18ClN3O2
Molecular Weight355.83 g/mol
Exact Mass355.11
IUPAC Name6-chloro-3-[(4R)-4-(4-methylphenyl)-2-oxopentyl]-1,2,3-benzotriazin-4-one
SMILESCc1ccc([C@H](C)CC(=O)Cn2nnc3ccc(Cl)cc3c2=O)cc1
InChIInChI=1S/C19H18ClN3O2/c1-12-3-5-14(6-4-12)13(2)9-16(24)11-23-19(25)17-10-15(20)7-8-18(17)21-22-23/h3-8,10,13H,9,11H2,1-2H3/t13-/m1/s1
InChIKeyCCNZNQOZXVLQDR-CYBMUJFWSA-N
XLogP3.52
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.83
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-methyl-3-[(4R)-4-(4-methylphenyl)-2-oxopentyl]-1,2,3-benzotriazin-4-one
CID 149213098
6,8-dichloro-3-[(4R)-4-(4-methylphenyl)-2-oxopentyl]-1,2,3-benzotriazin-4-one
CID 158751351
2-(6-chloro-4-oxo-1,2,3-benzotriazin-3-yl)-N-[1-(4-methylphenyl)ethyl]acetamide
CID 121349573
7-methoxy-3-[(4R)-4-(4-methylphenyl)-2-oxopentyl]-1,2,3-benzotriazin-4-one
CID 147649986
6,8-dimethyl-3-[(4R)-4-(4-methylphenyl)-2-oxopentyl]-1,2,3-benzotriazin-4-one
CID 147940676
2-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)-N-[1-(4-methylphenyl)ethyl]acetamide
CID 121349632
6-chloro-3-(chloromethyl)-1,2,3-benzotriazin-4-one
CID 606627
2-(6-chloro-4-oxo-1,2,3-benzotriazin-3-yl)-N-[1-(4-methoxyphenyl)ethyl]acetamide
CID 121349692
2-(6-chloro-4-oxo-1,2,3-benzotriazin-3-yl)-N-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 146148147
N-[1-(3-chlorophenyl)ethyl]-N-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 134053912
2-(7-methoxy-4-oxo-1,2,3-benzotriazin-3-yl)-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide
CID 121349745
N-[1-(4-chlorophenyl)propyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 24600817

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(4R)-4-(4-methylphenyl)-2-oxopentyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 6-chloro-3-[(4R)-4-(4-methylphenyl)-2-oxopentyl]-1,2,3-benzotriazin-4-one (CID 147196887) is 6-chloro-3-[(4R)-4-(4-methylphenyl)-2-oxopentyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 6-chloro-3-[(4R)-4-(4-methylphenyl)-2-oxopentyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 6-chloro-3-[(4R)-4-(4-methylphenyl)-2-oxopentyl]-1,2,3-benzotriazin-4-one is Cc1ccc([C@H](C)CC(=O)Cn2nnc3ccc(Cl)cc3c2=O)cc1.
What is the InChIKey of 6-chloro-3-[(4R)-4-(4-methylphenyl)-2-oxopentyl]-1,2,3-benzotriazin-4-one?
The InChIKey is CCNZNQOZXVLQDR-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H18ClN3O2/c1-12-3-5-14(6-4-12)13(2)9-16(24)11-23-19(25)17-10-15(20)7-8-18(17)21-22-23/h3-8,10,13H,9,11H2,1-2H3/t13-/m1/s1.
What are the key properties of 6-chloro-3-[(4R)-4-(4-methylphenyl)-2-oxopentyl]-1,2,3-benzotriazin-4-one?
6-chloro-3-[(4R)-4-(4-methylphenyl)-2-oxopentyl]-1,2,3-benzotriazin-4-one has a molecular weight of 355.83 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(4R)-4-(4-methylphenyl)-2-oxopentyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 147196887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).