2-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid

C17H12N2O5 — CID 171396123

IUPAC2-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESC/C(=N/O)c1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1
InChIInChI=1S/C17H12N2O5/c1-9(18-24)10-2-5-12(6-3-10)19-15(20)13-7-4-11(17(22)23)8-14(13)16(19)21/h2-8,24H,1H3,(H,22,23)/b18-9-
InChIKeySZZXVQKRAXQCBO-NVMNQCDNSA-N
MW324.29 g/mol
LogP2.38
Rot. Bonds3

About 2-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid

2-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 171396123) has the molecular formula C17H12N2O5 and a molecular weight of 324.29 g/mol. Its IUPAC name is 2-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid
PubChem CID171396123
Molecular FormulaC17H12N2O5
Molecular Weight324.29 g/mol
Exact Mass324.07
IUPAC Name2-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESC/C(=N/O)c1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1
InChIInChI=1S/C17H12N2O5/c1-9(18-24)10-2-5-12(6-3-10)19-15(20)13-7-4-11(17(22)23)8-14(13)16(19)21/h2-8,24H,1H3,(H,22,23)/b18-9-
InChIKeySZZXVQKRAXQCBO-NVMNQCDNSA-N
XLogP2.38
TPSA107.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 759366
2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 867582
4-(5-tert-butyl-1,3-dioxoisoindol-2-yl)benzoic acid
CID 1211700
2-[6-(5-carboxy-1,3-dioxoisoindol-2-yl)-9-methylcarbazol-3-yl]-1,3-dioxoisoindole-5-carboxylic acid
CID 101082392
2-(4-anilinophenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 5214128
4-(5-amino-1,3-dioxoisoindol-2-yl)benzoic acid
CID 18411559
5-[5-[2-(3,5-dicarboxyphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzene-1,3-dicarboxylic acid
CID 2832508
2-(4-carbonochloridoylphenyl)-1,3-dioxoisoindole-5-carbonyl chloride
CID 3557802
2-[4-(3-methylbutoxycarbonyl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 1268917
1-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]pyrrole-2,5-dione
CID 4124115
1-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]pyrrole-2,5-dione
CID 6015796
5-acetyl-2-(4-methoxyphenyl)isoindole-1,3-dione
CID 21024691

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid?
The IUPAC name of 2-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid (CID 171396123) is 2-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid.
What is the SMILES notation for 2-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid?
The canonical SMILES for 2-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid is C/C(=N/O)c1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1.
What is the InChIKey of 2-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid?
The InChIKey is SZZXVQKRAXQCBO-NVMNQCDNSA-N. The full InChI is InChI=1S/C17H12N2O5/c1-9(18-24)10-2-5-12(6-3-10)19-15(20)13-7-4-11(17(22)23)8-14(13)16(19)21/h2-8,24H,1H3,(H,22,23)/b18-9-.
What are the key properties of 2-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid?
2-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 324.29 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 171396123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).