6-butan-2-yl-7-chloro-2,3-dihydrophthalazine-1,4-dione

C12H13ClN2O2 — CID 59081731

IUPAC6-butan-2-yl-7-chloro-2,3-dihydrophthalazine-1,4-dione
SMILESCCC(C)c1cc2c(=O)[nH][nH]c(=O)c2cc1Cl
InChIInChI=1S/C12H13ClN2O2/c1-3-6(2)7-4-8-9(5-10(7)13)12(17)15-14-11(8)16/h4-6H,3H2,1-2H3,(H,14,16)(H,15,17)
InChIKeySFKLFHZTOVICOX-UHFFFAOYSA-N
MW252.70 g/mol
LogP2.38
Rot. Bonds2

About 6-butan-2-yl-7-chloro-2,3-dihydrophthalazine-1,4-dione

6-butan-2-yl-7-chloro-2,3-dihydrophthalazine-1,4-dione (PubChem CID 59081731) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is 6-butan-2-yl-7-chloro-2,3-dihydrophthalazine-1,4-dione.

Molecular Properties

Compound Name6-butan-2-yl-7-chloro-2,3-dihydrophthalazine-1,4-dione
PubChem CID59081731
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Name6-butan-2-yl-7-chloro-2,3-dihydrophthalazine-1,4-dione
SMILESCCC(C)c1cc2c(=O)[nH][nH]c(=O)c2cc1Cl
InChIInChI=1S/C12H13ClN2O2/c1-3-6(2)7-4-8-9(5-10(7)13)12(17)15-14-11(8)16/h4-6H,3H2,1-2H3,(H,14,16)(H,15,17)
InChIKeySFKLFHZTOVICOX-UHFFFAOYSA-N
XLogP2.38
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-butan-2-yl-2,4-dichloro-5-fluorobenzene
CID 118487381
2-(4-butan-2-yl-3-chlorophenyl)propan-1-amine
CID 117324646
5-butan-2-yl-1H-pyrimidine-2,4-dione
CID 587021
2-bromo-1-(3-butan-2-yl-4-chlorophenyl)ethanone
CID 21316710
1-(4-butan-2-yl-3-chlorophenyl)propan-2-amine
CID 117324650
2-butan-2-yl-5-tert-butyl-4-chlorophenol
CID 118092252
4-butan-2-yl-2-chloro-5-methylphenol
CID 71372422
3-(2-chloro-4,5-diethoxyphenyl)butanoic acid
CID 83959381
ethyl 2-(4-butan-2-yl-3-chlorophenyl)-2-oxoacetate
CID 117425254
1-amino-3-(4-butan-2-yl-3-chlorophenyl)urea
CID 70116155
1-butan-2-yl-4-chloro-2-fluorobenzene
CID 54159004
1-(4-butan-2-yl-3-chlorophenyl)-N-methoxymethanamine
CID 117327954

Frequently Asked Questions

What is the IUPAC name of 6-butan-2-yl-7-chloro-2,3-dihydrophthalazine-1,4-dione?
The IUPAC name of 6-butan-2-yl-7-chloro-2,3-dihydrophthalazine-1,4-dione (CID 59081731) is 6-butan-2-yl-7-chloro-2,3-dihydrophthalazine-1,4-dione.
What is the SMILES notation for 6-butan-2-yl-7-chloro-2,3-dihydrophthalazine-1,4-dione?
The canonical SMILES for 6-butan-2-yl-7-chloro-2,3-dihydrophthalazine-1,4-dione is CCC(C)c1cc2c(=O)[nH][nH]c(=O)c2cc1Cl.
What is the InChIKey of 6-butan-2-yl-7-chloro-2,3-dihydrophthalazine-1,4-dione?
The InChIKey is SFKLFHZTOVICOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2/c1-3-6(2)7-4-8-9(5-10(7)13)12(17)15-14-11(8)16/h4-6H,3H2,1-2H3,(H,14,16)(H,15,17).
What are the key properties of 6-butan-2-yl-7-chloro-2,3-dihydrophthalazine-1,4-dione?
6-butan-2-yl-7-chloro-2,3-dihydrophthalazine-1,4-dione has a molecular weight of 252.70 g/mol, XLogP of 2.38, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butan-2-yl-7-chloro-2,3-dihydrophthalazine-1,4-dione is sourced from PubChem (CID 59081731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).