2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enamide

C9H11NO2 — CID 173306671

IUPAC2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enamide
SMILESC=C(C(N)=O)C1(O)C=CC=CC1
InChIInChI=1S/C9H11NO2/c1-7(8(10)11)9(12)5-3-2-4-6-9/h2-5,12H,1,6H2,(H2,10,11)
InChIKeyPRTWHLQPRUFAIG-UHFFFAOYSA-N
MW165.19 g/mol
LogP0.28
Rot. Bonds2

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

2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enamide (PubChem CID 173306671) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is 2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enamide.

Molecular Properties

Compound Name2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enamide
PubChem CID173306671
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enamide
SMILESC=C(C(N)=O)C1(O)C=CC=CC1
InChIInChI=1S/C9H11NO2/c1-7(8(10)11)9(12)5-3-2-4-6-9/h2-5,12H,1,6H2,(H2,10,11)
InChIKeyPRTWHLQPRUFAIG-UHFFFAOYSA-N
XLogP0.28
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enamide?
The IUPAC name of 2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enamide (CID 173306671) is 2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enamide.
What is the SMILES notation for 2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enamide?
The canonical SMILES for 2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enamide is C=C(C(N)=O)C1(O)C=CC=CC1.
What is the InChIKey of 2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enamide?
The InChIKey is PRTWHLQPRUFAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c1-7(8(10)11)9(12)5-3-2-4-6-9/h2-5,12H,1,6H2,(H2,10,11).
What are the key properties of 2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enamide?
2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enamide has a molecular weight of 165.19 g/mol, XLogP of 0.28, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enamide is sourced from PubChem (CID 173306671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).