3-[(E)-3-chloroprop-2-enyl]-4-oxophthalazine-1-carboxylic acid

C12H9ClN2O3 — CID 43398131

IUPAC3-[(E)-3-chloroprop-2-enyl]-4-oxophthalazine-1-carboxylic acid
SMILESO=C(O)c1nn(C/C=C/Cl)c(=O)c2ccccc12
InChIInChI=1S/C12H9ClN2O3/c13-6-3-7-15-11(16)9-5-2-1-4-8(9)10(14-15)12(17)18/h1-6H,7H2,(H,17,18)/b6-3+
InChIKeyRGGKEVVJCNTLCK-ZZXKWVIFSA-N
MW264.67 g/mol
LogP1.85
Rot. Bonds3

About 3-[(E)-3-chloroprop-2-enyl]-4-oxophthalazine-1-carboxylic acid

3-[(E)-3-chloroprop-2-enyl]-4-oxophthalazine-1-carboxylic acid (PubChem CID 43398131) has the molecular formula C12H9ClN2O3 and a molecular weight of 264.67 g/mol. Its IUPAC name is 3-[(E)-3-chloroprop-2-enyl]-4-oxophthalazine-1-carboxylic acid.

Molecular Properties

Compound Name3-[(E)-3-chloroprop-2-enyl]-4-oxophthalazine-1-carboxylic acid
PubChem CID43398131
Molecular FormulaC12H9ClN2O3
Molecular Weight264.67 g/mol
Exact Mass264.03
IUPAC Name3-[(E)-3-chloroprop-2-enyl]-4-oxophthalazine-1-carboxylic acid
SMILESO=C(O)c1nn(C/C=C/Cl)c(=O)c2ccccc12
InChIInChI=1S/C12H9ClN2O3/c13-6-3-7-15-11(16)9-5-2-1-4-8(9)10(14-15)12(17)18/h1-6H,7H2,(H,17,18)/b6-3+
InChIKeyRGGKEVVJCNTLCK-ZZXKWVIFSA-N
XLogP1.85
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.67
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-chlorophenyl)methyl]-4-oxophthalazine-1-carboxylic acid
CID 5304395
3-[2-(methylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2363202
3-(cyclopentylmethyl)-4-oxophthalazine-1-carboxylic acid
CID 61342452
4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)phthalazine-1-carboxylic acid
CID 2386911
4-oxo-3-[2-oxo-2-(2,3,5,6-tetrachloroanilino)ethyl]phthalazine-1-carboxylic acid
CID 2460473
3-(2-ethoxyethyl)-4-oxophthalazine-1-carboxylic acid
CID 43398130
3-[2-(carbamoylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2629330
4-oxo-3-(thiophen-2-ylmethyl)phthalazine-1-carboxylic acid
CID 43565120
4-oxo-3-(2-oxo-2-piperidin-1-ylethyl)phthalazine-1-carboxylic acid
CID 2363596
4-oxo-3-(2-propoxyethyl)phthalazine-1-carboxylic acid
CID 106453859
3-(3-methylsulfonylpropyl)-4-oxophthalazine-1-carboxylic acid
CID 63191282
3-[(5-bromothiophen-2-yl)methyl]-4-oxophthalazine-1-carboxylic acid
CID 43565119

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-chloroprop-2-enyl]-4-oxophthalazine-1-carboxylic acid?
The IUPAC name of 3-[(E)-3-chloroprop-2-enyl]-4-oxophthalazine-1-carboxylic acid (CID 43398131) is 3-[(E)-3-chloroprop-2-enyl]-4-oxophthalazine-1-carboxylic acid.
What is the SMILES notation for 3-[(E)-3-chloroprop-2-enyl]-4-oxophthalazine-1-carboxylic acid?
The canonical SMILES for 3-[(E)-3-chloroprop-2-enyl]-4-oxophthalazine-1-carboxylic acid is O=C(O)c1nn(C/C=C/Cl)c(=O)c2ccccc12.
What is the InChIKey of 3-[(E)-3-chloroprop-2-enyl]-4-oxophthalazine-1-carboxylic acid?
The InChIKey is RGGKEVVJCNTLCK-ZZXKWVIFSA-N. The full InChI is InChI=1S/C12H9ClN2O3/c13-6-3-7-15-11(16)9-5-2-1-4-8(9)10(14-15)12(17)18/h1-6H,7H2,(H,17,18)/b6-3+.
What are the key properties of 3-[(E)-3-chloroprop-2-enyl]-4-oxophthalazine-1-carboxylic acid?
3-[(E)-3-chloroprop-2-enyl]-4-oxophthalazine-1-carboxylic acid has a molecular weight of 264.67 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-chloroprop-2-enyl]-4-oxophthalazine-1-carboxylic acid is sourced from PubChem (CID 43398131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).