N-(6-ethyl-4-hydroxycyclohexa-1,5-dien-1-yl)formamide

C9H13NO2 — CID 138750334

IUPACN-(6-ethyl-4-hydroxycyclohexa-1,5-dien-1-yl)formamide
SMILESCCC1=CC(O)CC=C1NC=O
InChIInChI=1S/C9H13NO2/c1-2-7-5-8(12)3-4-9(7)10-6-11/h4-6,8,12H,2-3H2,1H3,(H,10,11)
InChIKeyIPMXIOYKOWSUDM-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.72
Rot. Bonds3

About N-(6-ethyl-4-hydroxycyclohexa-1,5-dien-1-yl)formamide

N-(6-ethyl-4-hydroxycyclohexa-1,5-dien-1-yl)formamide (PubChem CID 138750334) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is N-(6-ethyl-4-hydroxycyclohexa-1,5-dien-1-yl)formamide.

Molecular Properties

Compound NameN-(6-ethyl-4-hydroxycyclohexa-1,5-dien-1-yl)formamide
PubChem CID138750334
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC NameN-(6-ethyl-4-hydroxycyclohexa-1,5-dien-1-yl)formamide
SMILESCCC1=CC(O)CC=C1NC=O
InChIInChI=1S/C9H13NO2/c1-2-7-5-8(12)3-4-9(7)10-6-11/h4-6,8,12H,2-3H2,1H3,(H,10,11)
InChIKeyIPMXIOYKOWSUDM-UHFFFAOYSA-N
XLogP0.72
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(5-ethenyl-4-hydroxycyclohexa-1,5-dien-1-yl)formamide
CID 88216825
3-methyl-5,6-dihydro-1H-indole-5,6-diol
CID 130281203
N-(4-hydroxycyclohexa-1,5-dien-1-yl)formamide
CID 141766337
CID 141811207
CID 141811207
N-[3-(1-hydroxyethyl)cyclohexa-1,3-dien-1-yl]acetamide
CID 159377382

Frequently Asked Questions

What is the IUPAC name of N-(6-ethyl-4-hydroxycyclohexa-1,5-dien-1-yl)formamide?
The IUPAC name of N-(6-ethyl-4-hydroxycyclohexa-1,5-dien-1-yl)formamide (CID 138750334) is N-(6-ethyl-4-hydroxycyclohexa-1,5-dien-1-yl)formamide.
What is the SMILES notation for N-(6-ethyl-4-hydroxycyclohexa-1,5-dien-1-yl)formamide?
The canonical SMILES for N-(6-ethyl-4-hydroxycyclohexa-1,5-dien-1-yl)formamide is CCC1=CC(O)CC=C1NC=O.
What is the InChIKey of N-(6-ethyl-4-hydroxycyclohexa-1,5-dien-1-yl)formamide?
The InChIKey is IPMXIOYKOWSUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-2-7-5-8(12)3-4-9(7)10-6-11/h4-6,8,12H,2-3H2,1H3,(H,10,11).
What are the key properties of N-(6-ethyl-4-hydroxycyclohexa-1,5-dien-1-yl)formamide?
N-(6-ethyl-4-hydroxycyclohexa-1,5-dien-1-yl)formamide has a molecular weight of 167.21 g/mol, XLogP of 0.72, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethyl-4-hydroxycyclohexa-1,5-dien-1-yl)formamide is sourced from PubChem (CID 138750334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).