2-(2-chloro-5-nitrophenyl)-4-methylphthalazin-1-one

C15H10ClN3O3 — CID 22295506

IUPAC2-(2-chloro-5-nitrophenyl)-4-methylphthalazin-1-one
SMILESCc1nn(-c2cc([N+](=O)[O-])ccc2Cl)c(=O)c2ccccc12
InChIInChI=1S/C15H10ClN3O3/c1-9-11-4-2-3-5-12(11)15(20)18(17-9)14-8-10(19(21)22)6-7-13(14)16/h2-8H,1H3
InChIKeyOSPGMDIAYUWFLG-UHFFFAOYSA-N
MW315.72 g/mol
LogP3.26
Rot. Bonds2

About 2-(2-chloro-5-nitrophenyl)-4-methylphthalazin-1-one

2-(2-chloro-5-nitrophenyl)-4-methylphthalazin-1-one (PubChem CID 22295506) has the molecular formula C15H10ClN3O3 and a molecular weight of 315.72 g/mol. Its IUPAC name is 2-(2-chloro-5-nitrophenyl)-4-methylphthalazin-1-one.

Molecular Properties

Compound Name2-(2-chloro-5-nitrophenyl)-4-methylphthalazin-1-one
PubChem CID22295506
Molecular FormulaC15H10ClN3O3
Molecular Weight315.72 g/mol
Exact Mass315.04
IUPAC Name2-(2-chloro-5-nitrophenyl)-4-methylphthalazin-1-one
SMILESCc1nn(-c2cc([N+](=O)[O-])ccc2Cl)c(=O)c2ccccc12
InChIInChI=1S/C15H10ClN3O3/c1-9-11-4-2-3-5-12(11)15(20)18(17-9)14-8-10(19(21)22)6-7-13(14)16/h2-8H,1H3
InChIKeyOSPGMDIAYUWFLG-UHFFFAOYSA-N
XLogP3.26
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.72
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

2-(2,4-dichlorophenyl)-4-methylphthalazin-1-one
CID 745846
2-(5-chloro-2-methylphenyl)-4-methylphthalazin-1-one
CID 7277251
2-(2-chloro-5-nitrophenyl)isoindole-1,3-dione
CID 677455
(2-chloro-4-nitrophenyl) 3-methyl-4-oxophthalazine-1-carboxylate
CID 8881593
(4-bromo-3,5-dimethylpyrazol-1-yl)-(2-chloro-5-nitrophenyl)methanone
CID 603525
1-(2-chloro-5-nitrophenyl)pyrrolidine
CID 673948
1-chloro-2-methyl-4-nitrobenzene;sulfane
CID 162192887
2-(4-chloro-2-nitrophenyl)-4-phenylphthalazin-1-one
CID 69162344
1-[1-(2-chloro-5-nitrophenyl)tetrazol-5-yl]-N-methylethanamine
CID 103086024
6-chloro-3-methyl-1-(4-nitrophenyl)pyrazolo[4,3-c]pyridine
CID 174298070
4-(3,4-dichlorophenyl)-3,5-dimethyl-1-(4-nitrophenyl)pyrazole
CID 50884208
2-(4-bromophenyl)-4-methylphthalazin-1-one
CID 755477

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-nitrophenyl)-4-methylphthalazin-1-one?
The IUPAC name of 2-(2-chloro-5-nitrophenyl)-4-methylphthalazin-1-one (CID 22295506) is 2-(2-chloro-5-nitrophenyl)-4-methylphthalazin-1-one.
What is the SMILES notation for 2-(2-chloro-5-nitrophenyl)-4-methylphthalazin-1-one?
The canonical SMILES for 2-(2-chloro-5-nitrophenyl)-4-methylphthalazin-1-one is Cc1nn(-c2cc([N+](=O)[O-])ccc2Cl)c(=O)c2ccccc12.
What is the InChIKey of 2-(2-chloro-5-nitrophenyl)-4-methylphthalazin-1-one?
The InChIKey is OSPGMDIAYUWFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN3O3/c1-9-11-4-2-3-5-12(11)15(20)18(17-9)14-8-10(19(21)22)6-7-13(14)16/h2-8H,1H3.
What are the key properties of 2-(2-chloro-5-nitrophenyl)-4-methylphthalazin-1-one?
2-(2-chloro-5-nitrophenyl)-4-methylphthalazin-1-one has a molecular weight of 315.72 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-nitrophenyl)-4-methylphthalazin-1-one is sourced from PubChem (CID 22295506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).