N-(2-hydroxy-1,3-dioxoinden-2-yl)prop-2-enamide

C12H9NO4 — CID 100831386

IUPACN-(2-hydroxy-1,3-dioxoinden-2-yl)prop-2-enamide
SMILESC=CC(=O)NC1(O)C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H9NO4/c1-2-9(14)13-12(17)10(15)7-5-3-4-6-8(7)11(12)16/h2-6,17H,1H2,(H,13,14)
InChIKeyAYIDDAQOFIGTQG-UHFFFAOYSA-N
MW231.21 g/mol
LogP0.06
Rot. Bonds2

About N-(2-hydroxy-1,3-dioxoinden-2-yl)prop-2-enamide

N-(2-hydroxy-1,3-dioxoinden-2-yl)prop-2-enamide (PubChem CID 100831386) has the molecular formula C12H9NO4 and a molecular weight of 231.21 g/mol. Its IUPAC name is N-(2-hydroxy-1,3-dioxoinden-2-yl)prop-2-enamide.

Molecular Properties

Compound NameN-(2-hydroxy-1,3-dioxoinden-2-yl)prop-2-enamide
PubChem CID100831386
Molecular FormulaC12H9NO4
Molecular Weight231.21 g/mol
Exact Mass231.05
IUPAC NameN-(2-hydroxy-1,3-dioxoinden-2-yl)prop-2-enamide
SMILESC=CC(=O)NC1(O)C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H9NO4/c1-2-9(14)13-12(17)10(15)7-5-3-4-6-8(7)11(12)16/h2-6,17H,1H2,(H,13,14)
InChIKeyAYIDDAQOFIGTQG-UHFFFAOYSA-N
XLogP0.06
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.21
LogP ≤ 50.06
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-1,3-dioxoinden-2-yl)prop-2-enamide?
The IUPAC name of N-(2-hydroxy-1,3-dioxoinden-2-yl)prop-2-enamide (CID 100831386) is N-(2-hydroxy-1,3-dioxoinden-2-yl)prop-2-enamide.
What is the SMILES notation for N-(2-hydroxy-1,3-dioxoinden-2-yl)prop-2-enamide?
The canonical SMILES for N-(2-hydroxy-1,3-dioxoinden-2-yl)prop-2-enamide is C=CC(=O)NC1(O)C(=O)c2ccccc2C1=O.
What is the InChIKey of N-(2-hydroxy-1,3-dioxoinden-2-yl)prop-2-enamide?
The InChIKey is AYIDDAQOFIGTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO4/c1-2-9(14)13-12(17)10(15)7-5-3-4-6-8(7)11(12)16/h2-6,17H,1H2,(H,13,14).
What are the key properties of N-(2-hydroxy-1,3-dioxoinden-2-yl)prop-2-enamide?
N-(2-hydroxy-1,3-dioxoinden-2-yl)prop-2-enamide has a molecular weight of 231.21 g/mol, XLogP of 0.06, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-1,3-dioxoinden-2-yl)prop-2-enamide is sourced from PubChem (CID 100831386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).