2-[(4,7-dichloro-1,3-dioxoindene-2-carbonyl)amino]acetic acid

C12H7Cl2NO5 — CID 90694938

IUPAC2-[(4,7-dichloro-1,3-dioxoindene-2-carbonyl)amino]acetic acid
SMILESO=C(O)CNC(=O)C1C(=O)c2c(Cl)ccc(Cl)c2C1=O
InChIInChI=1S/C12H7Cl2NO5/c13-4-1-2-5(14)8-7(4)10(18)9(11(8)19)12(20)15-3-6(16)17/h1-2,9H,3H2,(H,15,20)(H,16,17)
InChIKeyIEXIQGKLMAABOQ-UHFFFAOYSA-N
MW316.10 g/mol
LogP1.19
Rot. Bonds3

About 2-[(4,7-dichloro-1,3-dioxoindene-2-carbonyl)amino]acetic acid

2-[(4,7-dichloro-1,3-dioxoindene-2-carbonyl)amino]acetic acid (PubChem CID 90694938) has the molecular formula C12H7Cl2NO5 and a molecular weight of 316.10 g/mol. Its IUPAC name is 2-[(4,7-dichloro-1,3-dioxoindene-2-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(4,7-dichloro-1,3-dioxoindene-2-carbonyl)amino]acetic acid
PubChem CID90694938
Molecular FormulaC12H7Cl2NO5
Molecular Weight316.10 g/mol
Exact Mass314.97
IUPAC Name2-[(4,7-dichloro-1,3-dioxoindene-2-carbonyl)amino]acetic acid
SMILESO=C(O)CNC(=O)C1C(=O)c2c(Cl)ccc(Cl)c2C1=O
InChIInChI=1S/C12H7Cl2NO5/c13-4-1-2-5(14)8-7(4)10(18)9(11(8)19)12(20)15-3-6(16)17/h1-2,9H,3H2,(H,15,20)(H,16,17)
InChIKeyIEXIQGKLMAABOQ-UHFFFAOYSA-N
XLogP1.19
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.10
LogP ≤ 51.19
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-[(4-fluoro-1,3-dioxoindene-2-carbonyl)amino]acetic acid
CID 91166350
2-[[5-(2-chlorophenyl)-1,3-dioxoindene-2-carbonyl]amino]acetic acid
CID 90834960
2-[[5-[2-(carboxymethylcarbamoyl)-1,3-dioxoinden-5-yl]oxy-1,3-dioxoindene-2-carbonyl]amino]acetic acid
CID 163236797
2-[(1,3-dioxo-4-pyridin-3-ylindene-2-carbonyl)amino]acetic acid
CID 91406065
2-[[4-(oxan-4-yl)-1,3-dioxoindene-2-carbonyl]amino]acetic acid
CID 91339390
2-[[4,4-dimethyl-1,3-dioxo-8-(trifluoromethyl)naphthalene-2-carbonyl]amino]acetic acid
CID 91372545
2-[[1-[[4-(3,4-dichlorophenyl)phenyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
CID 123340080
2-[(6-chloro-4-ethyl-4-methyl-1,3-dioxonaphthalene-2-carbonyl)amino]acetic acid
CID 91198029
2-[(7-chloro-1,3-dioxospiro[naphthalene-4,4'-oxane]-2-carbonyl)amino]acetic acid
CID 90697285
2-[(5-amino-2-chlorobenzoyl)amino]acetic acid
CID 50851078
2-[(5-fluoro-4,4-dimethyl-1,3-dioxonaphthalene-2-carbonyl)amino]acetic acid
CID 90820254
2-[(6-isocyano-4,4-dimethyl-1,3-dioxonaphthalene-2-carbonyl)amino]acetic acid
CID 91427286

Frequently Asked Questions

What is the IUPAC name of 2-[(4,7-dichloro-1,3-dioxoindene-2-carbonyl)amino]acetic acid?
The IUPAC name of 2-[(4,7-dichloro-1,3-dioxoindene-2-carbonyl)amino]acetic acid (CID 90694938) is 2-[(4,7-dichloro-1,3-dioxoindene-2-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[(4,7-dichloro-1,3-dioxoindene-2-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[(4,7-dichloro-1,3-dioxoindene-2-carbonyl)amino]acetic acid is O=C(O)CNC(=O)C1C(=O)c2c(Cl)ccc(Cl)c2C1=O.
What is the InChIKey of 2-[(4,7-dichloro-1,3-dioxoindene-2-carbonyl)amino]acetic acid?
The InChIKey is IEXIQGKLMAABOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl2NO5/c13-4-1-2-5(14)8-7(4)10(18)9(11(8)19)12(20)15-3-6(16)17/h1-2,9H,3H2,(H,15,20)(H,16,17).
What are the key properties of 2-[(4,7-dichloro-1,3-dioxoindene-2-carbonyl)amino]acetic acid?
2-[(4,7-dichloro-1,3-dioxoindene-2-carbonyl)amino]acetic acid has a molecular weight of 316.10 g/mol, XLogP of 1.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,7-dichloro-1,3-dioxoindene-2-carbonyl)amino]acetic acid is sourced from PubChem (CID 90694938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).