3-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate

C18H12Cl2N3O4- — CID 2390214

IUPAC3-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate
SMILESCc1ccc(Cl)c(NC(=O)Cn2nc(C(=O)[O-])c3ccccc3c2=O)c1Cl
InChIInChI=1S/C18H13Cl2N3O4/c1-9-6-7-12(19)16(14(9)20)21-13(24)8-23-17(25)11-5-3-2-4-10(11)15(22-23)18(26)27/h2-7H,8H2,1H3,(H,21,24)(H,26,27)/p-1
InChIKeyRRBTVWBTGRWDDB-UHFFFAOYSA-M
MW405.22 g/mol
LogP2.01
Rot. Bonds4

About 3-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate

3-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate (PubChem CID 2390214) has the molecular formula C18H12Cl2N3O4- and a molecular weight of 405.22 g/mol. Its IUPAC name is 3-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name3-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate
PubChem CID2390214
Molecular FormulaC18H12Cl2N3O4-
Molecular Weight405.22 g/mol
Exact Mass404.02
IUPAC Name3-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate
SMILESCc1ccc(Cl)c(NC(=O)Cn2nc(C(=O)[O-])c3ccccc3c2=O)c1Cl
InChIInChI=1S/C18H13Cl2N3O4/c1-9-6-7-12(19)16(14(9)20)21-13(24)8-23-17(25)11-5-3-2-4-10(11)15(22-23)18(26)27/h2-7H,8H2,1H3,(H,21,24)(H,26,27)/p-1
InChIKeyRRBTVWBTGRWDDB-UHFFFAOYSA-M
XLogP2.01
TPSA104.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.22
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-(2-chloroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate
CID 2351837
3-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate
CID 7991707
4-oxo-3-[2-oxo-2-(2,3,5,6-tetrachloroanilino)ethyl]phthalazine-1-carboxylic acid
CID 2460473
3-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate
CID 2394049
4-oxo-3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]phthalazine-1-carboxylate
CID 2379329
4-oxo-3-[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl]phthalazine-1-carboxylate
CID 2689870
2-(benzotriazol-1-yl)-N-(2,6-dichloro-3-methylphenyl)acetamide
CID 7504195
3-ethyl-4-oxophthalazine-1-carboxylate
CID 2388830
3-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2521587
3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate
CID 2362251
2-(4-methyl-1-oxophthalazin-2-yl)-N-(2,4,6-trimethylphenyl)acetamide
CID 51208445
N-(2-chlorophenyl)-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 51208434

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate?
The IUPAC name of 3-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate (CID 2390214) is 3-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for 3-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate?
The canonical SMILES for 3-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate is Cc1ccc(Cl)c(NC(=O)Cn2nc(C(=O)[O-])c3ccccc3c2=O)c1Cl.
What is the InChIKey of 3-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate?
The InChIKey is RRBTVWBTGRWDDB-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H13Cl2N3O4/c1-9-6-7-12(19)16(14(9)20)21-13(24)8-23-17(25)11-5-3-2-4-10(11)15(22-23)18(26)27/h2-7H,8H2,1H3,(H,21,24)(H,26,27)/p-1.
What are the key properties of 3-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate?
3-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate has a molecular weight of 405.22 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 2390214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).