N-[2-(4-hydroxycyclohexa-1,3-dien-1-yl)ethyl]formamide

C9H13NO2 — CID 89347301

IUPACN-[2-(4-hydroxycyclohexa-1,3-dien-1-yl)ethyl]formamide
SMILESO=CNCCC1=CC=C(O)CC1
InChIInChI=1S/C9H13NO2/c11-7-10-6-5-8-1-3-9(12)4-2-8/h1,3,7,12H,2,4-6H2,(H,10,11)
InChIKeyZBPFBTZBONYEOA-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.28
Rot. Bonds4

About N-[2-(4-hydroxycyclohexa-1,3-dien-1-yl)ethyl]formamide

N-[2-(4-hydroxycyclohexa-1,3-dien-1-yl)ethyl]formamide (PubChem CID 89347301) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is N-[2-(4-hydroxycyclohexa-1,3-dien-1-yl)ethyl]formamide.

Molecular Properties

Compound NameN-[2-(4-hydroxycyclohexa-1,3-dien-1-yl)ethyl]formamide
PubChem CID89347301
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC NameN-[2-(4-hydroxycyclohexa-1,3-dien-1-yl)ethyl]formamide
SMILESO=CNCCC1=CC=C(O)CC1
InChIInChI=1S/C9H13NO2/c11-7-10-6-5-8-1-3-9(12)4-2-8/h1,3,7,12H,2,4-6H2,(H,10,11)
InChIKeyZBPFBTZBONYEOA-UHFFFAOYSA-N
XLogP1.28
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[2-(4-hydroxycyclohexa-1,3-dien-1-yl)ethyl]formamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-hydroxycyclohexa-1,3-dien-1-yl)ethyl]formamide?
The IUPAC name of N-[2-(4-hydroxycyclohexa-1,3-dien-1-yl)ethyl]formamide (CID 89347301) is N-[2-(4-hydroxycyclohexa-1,3-dien-1-yl)ethyl]formamide.
What is the SMILES notation for N-[2-(4-hydroxycyclohexa-1,3-dien-1-yl)ethyl]formamide?
The canonical SMILES for N-[2-(4-hydroxycyclohexa-1,3-dien-1-yl)ethyl]formamide is O=CNCCC1=CC=C(O)CC1.
What is the InChIKey of N-[2-(4-hydroxycyclohexa-1,3-dien-1-yl)ethyl]formamide?
The InChIKey is ZBPFBTZBONYEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c11-7-10-6-5-8-1-3-9(12)4-2-8/h1,3,7,12H,2,4-6H2,(H,10,11).
What are the key properties of N-[2-(4-hydroxycyclohexa-1,3-dien-1-yl)ethyl]formamide?
N-[2-(4-hydroxycyclohexa-1,3-dien-1-yl)ethyl]formamide has a molecular weight of 167.21 g/mol, XLogP of 1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-hydroxycyclohexa-1,3-dien-1-yl)ethyl]formamide is sourced from PubChem (CID 89347301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).