3-[(2-chlorophenyl)methyl]-4-oxophthalazine-1-carboxylic acid

C16H11ClN2O3 — CID 5304395

IUPAC3-[(2-chlorophenyl)methyl]-4-oxophthalazine-1-carboxylic acid
SMILESO=C(O)c1nn(Cc2ccccc2Cl)c(=O)c2ccccc12
InChIInChI=1S/C16H11ClN2O3/c17-13-8-4-1-5-10(13)9-19-15(20)12-7-3-2-6-11(12)14(18-19)16(21)22/h1-8H,9H2,(H,21,22)
InChIKeyYDUIFTSCBFPHCI-UHFFFAOYSA-N
MW314.73 g/mol
LogP2.80
Rot. Bonds3

About 3-[(2-chlorophenyl)methyl]-4-oxophthalazine-1-carboxylic acid

3-[(2-chlorophenyl)methyl]-4-oxophthalazine-1-carboxylic acid (PubChem CID 5304395) has the molecular formula C16H11ClN2O3 and a molecular weight of 314.73 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-4-oxophthalazine-1-carboxylic acid.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-4-oxophthalazine-1-carboxylic acid
PubChem CID5304395
Molecular FormulaC16H11ClN2O3
Molecular Weight314.73 g/mol
Exact Mass314.05
IUPAC Name3-[(2-chlorophenyl)methyl]-4-oxophthalazine-1-carboxylic acid
SMILESO=C(O)c1nn(Cc2ccccc2Cl)c(=O)c2ccccc12
InChIInChI=1S/C16H11ClN2O3/c17-13-8-4-1-5-10(13)9-19-15(20)12-7-3-2-6-11(12)14(18-19)16(21)22/h1-8H,9H2,(H,21,22)
InChIKeyYDUIFTSCBFPHCI-UHFFFAOYSA-N
XLogP2.80
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.73
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(5-chloro-2-methoxyphenyl)methyl]-4-oxophthalazine-1-carboxylic acid
CID 16611101
3-[(2,5-dimethylphenyl)methyl]-4-oxophthalazine-1-carboxylic acid
CID 2662201
4-oxo-3-(thiophen-2-ylmethyl)phthalazine-1-carboxylic acid
CID 43565120
3-[(E)-3-chloroprop-2-enyl]-4-oxophthalazine-1-carboxylic acid
CID 43398131
3-[(5-bromothiophen-2-yl)methyl]-4-oxophthalazine-1-carboxylic acid
CID 43565119
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
4-oxo-3-(2-oxo-2-piperidin-1-ylethyl)phthalazine-1-carboxylic acid
CID 2363596
3-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-oxophthalazine-1-carboxylic acid
CID 16610988
3-[2-(methylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2363202
N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-hexyl-4-oxophthalazine-1-carboxamide
CID 16560074
3-[[4-(2-cyanophenyl)phenyl]methyl]-4-oxophthalazine-1-carboxylic acid
CID 18284899

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-4-oxophthalazine-1-carboxylic acid?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-4-oxophthalazine-1-carboxylic acid (CID 5304395) is 3-[(2-chlorophenyl)methyl]-4-oxophthalazine-1-carboxylic acid.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-4-oxophthalazine-1-carboxylic acid?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-4-oxophthalazine-1-carboxylic acid is O=C(O)c1nn(Cc2ccccc2Cl)c(=O)c2ccccc12.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-4-oxophthalazine-1-carboxylic acid?
The InChIKey is YDUIFTSCBFPHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2O3/c17-13-8-4-1-5-10(13)9-19-15(20)12-7-3-2-6-11(12)14(18-19)16(21)22/h1-8H,9H2,(H,21,22).
What are the key properties of 3-[(2-chlorophenyl)methyl]-4-oxophthalazine-1-carboxylic acid?
3-[(2-chlorophenyl)methyl]-4-oxophthalazine-1-carboxylic acid has a molecular weight of 314.73 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl]-4-oxophthalazine-1-carboxylic acid is sourced from PubChem (CID 5304395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).