3-[2-(2-chloroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate

C17H11ClN3O4- — CID 2351837

IUPAC3-[2-(2-chloroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate
SMILESO=C(Cn1nc(C(=O)[O-])c2ccccc2c1=O)Nc1ccccc1Cl
InChIInChI=1S/C17H12ClN3O4/c18-12-7-3-4-8-13(12)19-14(22)9-21-16(23)11-6-2-1-5-10(11)15(20-21)17(24)25/h1-8H,9H2,(H,19,22)(H,24,25)/p-1
InChIKeyRHTKTQWREOUIPO-UHFFFAOYSA-M
MW356.75 g/mol
LogP1.05
Rot. Bonds4

About 3-[2-(2-chloroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate

3-[2-(2-chloroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate (PubChem CID 2351837) has the molecular formula C17H11ClN3O4- and a molecular weight of 356.75 g/mol. Its IUPAC name is 3-[2-(2-chloroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name3-[2-(2-chloroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate
PubChem CID2351837
Molecular FormulaC17H11ClN3O4-
Molecular Weight356.75 g/mol
Exact Mass356.04
IUPAC Name3-[2-(2-chloroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate
SMILESO=C(Cn1nc(C(=O)[O-])c2ccccc2c1=O)Nc1ccccc1Cl
InChIInChI=1S/C17H12ClN3O4/c18-12-7-3-4-8-13(12)19-14(22)9-21-16(23)11-6-2-1-5-10(11)15(20-21)17(24)25/h1-8H,9H2,(H,19,22)(H,24,25)/p-1
InChIKeyRHTKTQWREOUIPO-UHFFFAOYSA-M
XLogP1.05
TPSA104.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.75
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-chlorophenyl)-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 51208434
4-oxo-3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]phthalazine-1-carboxylate
CID 2379329
3-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate
CID 2390214
3-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate
CID 2394049
3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate
CID 2362251
3-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2521587
N-(2-chlorophenyl)-3-ethyl-4-oxophthalazine-1-carboxamide
CID 7733216
3-[2-(2-carbamoylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxamide
CID 9399186
4-oxo-3-[2-oxo-2-(2,3,5,6-tetrachloroanilino)ethyl]phthalazine-1-carboxylic acid
CID 2460473
4-oxo-3-[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl]phthalazine-1-carboxylate
CID 2689870
4-oxo-3-[2-oxo-2-(4-phenylmethoxyanilino)ethyl]phthalazine-1-carboxylate
CID 2387555
4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)phthalazine-1-carboxylate
CID 2386910

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-chloroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate?
The IUPAC name of 3-[2-(2-chloroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate (CID 2351837) is 3-[2-(2-chloroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for 3-[2-(2-chloroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate?
The canonical SMILES for 3-[2-(2-chloroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate is O=C(Cn1nc(C(=O)[O-])c2ccccc2c1=O)Nc1ccccc1Cl.
What is the InChIKey of 3-[2-(2-chloroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate?
The InChIKey is RHTKTQWREOUIPO-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H12ClN3O4/c18-12-7-3-4-8-13(12)19-14(22)9-21-16(23)11-6-2-1-5-10(11)15(20-21)17(24)25/h1-8H,9H2,(H,19,22)(H,24,25)/p-1.
What are the key properties of 3-[2-(2-chloroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate?
3-[2-(2-chloroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate has a molecular weight of 356.75 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-chloroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 2351837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).