2-[(7-chloro-1,3-dioxospiro[naphthalene-4,4'-oxane]-2-carbonyl)amino]acetic acid

C17H16ClNO6 — CID 90697285

IUPAC2-[(7-chloro-1,3-dioxospiro[naphthalene-4,4'-oxane]-2-carbonyl)amino]acetic acid
SMILESO=C(O)CNC(=O)C1C(=O)c2cc(Cl)ccc2C2(CCOCC2)C1=O
InChIInChI=1S/C17H16ClNO6/c18-9-1-2-11-10(7-9)14(22)13(16(24)19-8-12(20)21)15(23)17(11)3-5-25-6-4-17/h1-2,7,13H,3-6,8H2,(H,19,24)(H,20,21)
InChIKeyXMQFHJXDXDNDPT-UHFFFAOYSA-N
MW365.77 g/mol
LogP0.97
Rot. Bonds3

About 2-[(7-chloro-1,3-dioxospiro[naphthalene-4,4'-oxane]-2-carbonyl)amino]acetic acid

2-[(7-chloro-1,3-dioxospiro[naphthalene-4,4'-oxane]-2-carbonyl)amino]acetic acid (PubChem CID 90697285) has the molecular formula C17H16ClNO6 and a molecular weight of 365.77 g/mol. Its IUPAC name is 2-[(7-chloro-1,3-dioxospiro[naphthalene-4,4'-oxane]-2-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(7-chloro-1,3-dioxospiro[naphthalene-4,4'-oxane]-2-carbonyl)amino]acetic acid
PubChem CID90697285
Molecular FormulaC17H16ClNO6
Molecular Weight365.77 g/mol
Exact Mass365.07
IUPAC Name2-[(7-chloro-1,3-dioxospiro[naphthalene-4,4'-oxane]-2-carbonyl)amino]acetic acid
SMILESO=C(O)CNC(=O)C1C(=O)c2cc(Cl)ccc2C2(CCOCC2)C1=O
InChIInChI=1S/C17H16ClNO6/c18-9-1-2-11-10(7-9)14(22)13(16(24)19-8-12(20)21)15(23)17(11)3-5-25-6-4-17/h1-2,7,13H,3-6,8H2,(H,19,24)(H,20,21)
InChIKeyXMQFHJXDXDNDPT-UHFFFAOYSA-N
XLogP0.97
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.77
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-chloro-1,3-dioxospiro[naphthalene-4,4'-oxane]-2-carbonyl)amino]acetic acid?
The IUPAC name of 2-[(7-chloro-1,3-dioxospiro[naphthalene-4,4'-oxane]-2-carbonyl)amino]acetic acid (CID 90697285) is 2-[(7-chloro-1,3-dioxospiro[naphthalene-4,4'-oxane]-2-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[(7-chloro-1,3-dioxospiro[naphthalene-4,4'-oxane]-2-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[(7-chloro-1,3-dioxospiro[naphthalene-4,4'-oxane]-2-carbonyl)amino]acetic acid is O=C(O)CNC(=O)C1C(=O)c2cc(Cl)ccc2C2(CCOCC2)C1=O.
What is the InChIKey of 2-[(7-chloro-1,3-dioxospiro[naphthalene-4,4'-oxane]-2-carbonyl)amino]acetic acid?
The InChIKey is XMQFHJXDXDNDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO6/c18-9-1-2-11-10(7-9)14(22)13(16(24)19-8-12(20)21)15(23)17(11)3-5-25-6-4-17/h1-2,7,13H,3-6,8H2,(H,19,24)(H,20,21).
What are the key properties of 2-[(7-chloro-1,3-dioxospiro[naphthalene-4,4'-oxane]-2-carbonyl)amino]acetic acid?
2-[(7-chloro-1,3-dioxospiro[naphthalene-4,4'-oxane]-2-carbonyl)amino]acetic acid has a molecular weight of 365.77 g/mol, XLogP of 0.97, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-chloro-1,3-dioxospiro[naphthalene-4,4'-oxane]-2-carbonyl)amino]acetic acid is sourced from PubChem (CID 90697285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).