2-(1,5-dihydroxycyclohexa-2,4-dien-1-yl)prop-2-enamide

C9H11NO3 — CID 69452268

IUPAC2-(1,5-dihydroxycyclohexa-2,4-dien-1-yl)prop-2-enamide
SMILESC=C(C(N)=O)C1(O)C=CC=C(O)C1
InChIInChI=1S/C9H11NO3/c1-6(8(10)12)9(13)4-2-3-7(11)5-9/h2-4,11,13H,1,5H2,(H2,10,12)
InChIKeyZTUFPVAFNLJTOB-UHFFFAOYSA-N
MW181.19 g/mol
LogP0.16
Rot. Bonds2

About 2-(1,5-dihydroxycyclohexa-2,4-dien-1-yl)prop-2-enamide

2-(1,5-dihydroxycyclohexa-2,4-dien-1-yl)prop-2-enamide (PubChem CID 69452268) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is 2-(1,5-dihydroxycyclohexa-2,4-dien-1-yl)prop-2-enamide.

Molecular Properties

Compound Name2-(1,5-dihydroxycyclohexa-2,4-dien-1-yl)prop-2-enamide
PubChem CID69452268
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name2-(1,5-dihydroxycyclohexa-2,4-dien-1-yl)prop-2-enamide
SMILESC=C(C(N)=O)C1(O)C=CC=C(O)C1
InChIInChI=1S/C9H11NO3/c1-6(8(10)12)9(13)4-2-3-7(11)5-9/h2-4,11,13H,1,5H2,(H2,10,12)
InChIKeyZTUFPVAFNLJTOB-UHFFFAOYSA-N
XLogP0.16
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,5-dihydroxycyclohexa-2,4-dien-1-yl)prop-2-enamide?
The IUPAC name of 2-(1,5-dihydroxycyclohexa-2,4-dien-1-yl)prop-2-enamide (CID 69452268) is 2-(1,5-dihydroxycyclohexa-2,4-dien-1-yl)prop-2-enamide.
What is the SMILES notation for 2-(1,5-dihydroxycyclohexa-2,4-dien-1-yl)prop-2-enamide?
The canonical SMILES for 2-(1,5-dihydroxycyclohexa-2,4-dien-1-yl)prop-2-enamide is C=C(C(N)=O)C1(O)C=CC=C(O)C1.
What is the InChIKey of 2-(1,5-dihydroxycyclohexa-2,4-dien-1-yl)prop-2-enamide?
The InChIKey is ZTUFPVAFNLJTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c1-6(8(10)12)9(13)4-2-3-7(11)5-9/h2-4,11,13H,1,5H2,(H2,10,12).
What are the key properties of 2-(1,5-dihydroxycyclohexa-2,4-dien-1-yl)prop-2-enamide?
2-(1,5-dihydroxycyclohexa-2,4-dien-1-yl)prop-2-enamide has a molecular weight of 181.19 g/mol, XLogP of 0.16, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,5-dihydroxycyclohexa-2,4-dien-1-yl)prop-2-enamide is sourced from PubChem (CID 69452268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).