2-[[5-(2-chlorophenyl)-1,3-dioxoindene-2-carbonyl]amino]acetic acid

C18H12ClNO5 — CID 90834960

IUPAC2-[[5-(2-chlorophenyl)-1,3-dioxoindene-2-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C1C(=O)c2ccc(-c3ccccc3Cl)cc2C1=O
InChIInChI=1S/C18H12ClNO5/c19-13-4-2-1-3-10(13)9-5-6-11-12(7-9)17(24)15(16(11)23)18(25)20-8-14(21)22/h1-7,15H,8H2,(H,20,25)(H,21,22)
InChIKeyVISREIVEBSLFLO-UHFFFAOYSA-N
MW357.75 g/mol
LogP2.20
Rot. Bonds4

About 2-[[5-(2-chlorophenyl)-1,3-dioxoindene-2-carbonyl]amino]acetic acid

2-[[5-(2-chlorophenyl)-1,3-dioxoindene-2-carbonyl]amino]acetic acid (PubChem CID 90834960) has the molecular formula C18H12ClNO5 and a molecular weight of 357.75 g/mol. Its IUPAC name is 2-[[5-(2-chlorophenyl)-1,3-dioxoindene-2-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[5-(2-chlorophenyl)-1,3-dioxoindene-2-carbonyl]amino]acetic acid
PubChem CID90834960
Molecular FormulaC18H12ClNO5
Molecular Weight357.75 g/mol
Exact Mass357.04
IUPAC Name2-[[5-(2-chlorophenyl)-1,3-dioxoindene-2-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C1C(=O)c2ccc(-c3ccccc3Cl)cc2C1=O
InChIInChI=1S/C18H12ClNO5/c19-13-4-2-1-3-10(13)9-5-6-11-12(7-9)17(24)15(16(11)23)18(25)20-8-14(21)22/h1-7,15H,8H2,(H,20,25)(H,21,22)
InChIKeyVISREIVEBSLFLO-UHFFFAOYSA-N
XLogP2.20
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.75
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[[5-[2-(carboxymethylcarbamoyl)-1,3-dioxoinden-5-yl]oxy-1,3-dioxoindene-2-carbonyl]amino]acetic acid
CID 163236797
2-[(4,7-dichloro-1,3-dioxoindene-2-carbonyl)amino]acetic acid
CID 90694938
2-[[2,4-dioxo-6-[2-(trifluoromethyl)phenyl]thiochromene-3-carbonyl]amino]acetic acid
CID 46206882
2-[(4-fluoro-1,3-dioxoindene-2-carbonyl)amino]acetic acid
CID 91166350
2-[2-chloro-4-(2-chlorophenyl)phenyl]acetic acid
CID 176516186
2-[6-(2-chlorophenyl)-3-oxo-1,2-dihydroinden-2-yl]acetic acid
CID 167826845
2-[(1,3-dioxo-4-pyridin-3-ylindene-2-carbonyl)amino]acetic acid
CID 91406065
2-[(6-chloro-4-ethyl-4-methyl-1,3-dioxonaphthalene-2-carbonyl)amino]acetic acid
CID 91198029
2-acetyl-5-(2-acetyl-1,3-dioxoinden-5-yl)indene-1,3-dione
CID 163236892
2-[[4-(oxan-4-yl)-1,3-dioxoindene-2-carbonyl]amino]acetic acid
CID 91339390
2-[[[4-(2-chlorophenyl)benzoyl]-propylcarbamoyl]amino]acetic acid
CID 134267951
2-[(5-fluoro-4,4-dimethyl-1,3-dioxonaphthalene-2-carbonyl)amino]acetic acid
CID 90820254

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-chlorophenyl)-1,3-dioxoindene-2-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[5-(2-chlorophenyl)-1,3-dioxoindene-2-carbonyl]amino]acetic acid (CID 90834960) is 2-[[5-(2-chlorophenyl)-1,3-dioxoindene-2-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[5-(2-chlorophenyl)-1,3-dioxoindene-2-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[5-(2-chlorophenyl)-1,3-dioxoindene-2-carbonyl]amino]acetic acid is O=C(O)CNC(=O)C1C(=O)c2ccc(-c3ccccc3Cl)cc2C1=O.
What is the InChIKey of 2-[[5-(2-chlorophenyl)-1,3-dioxoindene-2-carbonyl]amino]acetic acid?
The InChIKey is VISREIVEBSLFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClNO5/c19-13-4-2-1-3-10(13)9-5-6-11-12(7-9)17(24)15(16(11)23)18(25)20-8-14(21)22/h1-7,15H,8H2,(H,20,25)(H,21,22).
What are the key properties of 2-[[5-(2-chlorophenyl)-1,3-dioxoindene-2-carbonyl]amino]acetic acid?
2-[[5-(2-chlorophenyl)-1,3-dioxoindene-2-carbonyl]amino]acetic acid has a molecular weight of 357.75 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-chlorophenyl)-1,3-dioxoindene-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 90834960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).