1-(1-hydroxypropan-2-yl)-5-methoxycyclohexa-2,4-diene-1-carboxamide

C11H17NO3 — CID 141186202

IUPAC1-(1-hydroxypropan-2-yl)-5-methoxycyclohexa-2,4-diene-1-carboxamide
SMILESCOC1=CC=CC(C(N)=O)(C(C)CO)C1
InChIInChI=1S/C11H17NO3/c1-8(7-13)11(10(12)14)5-3-4-9(6-11)15-2/h3-5,8,13H,6-7H2,1-2H3,(H2,12,14)
InChIKeyHTSZQUVMTBELGW-UHFFFAOYSA-N
MW211.26 g/mol
LogP0.58
Rot. Bonds4

About 1-(1-hydroxypropan-2-yl)-5-methoxycyclohexa-2,4-diene-1-carboxamide

1-(1-hydroxypropan-2-yl)-5-methoxycyclohexa-2,4-diene-1-carboxamide (PubChem CID 141186202) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is 1-(1-hydroxypropan-2-yl)-5-methoxycyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

Compound Name1-(1-hydroxypropan-2-yl)-5-methoxycyclohexa-2,4-diene-1-carboxamide
PubChem CID141186202
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name1-(1-hydroxypropan-2-yl)-5-methoxycyclohexa-2,4-diene-1-carboxamide
SMILESCOC1=CC=CC(C(N)=O)(C(C)CO)C1
InChIInChI=1S/C11H17NO3/c1-8(7-13)11(10(12)14)5-3-4-9(6-11)15-2/h3-5,8,13H,6-7H2,1-2H3,(H2,12,14)
InChIKeyHTSZQUVMTBELGW-UHFFFAOYSA-N
XLogP0.58
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxypropan-2-yl)-5-methoxycyclohexa-2,4-diene-1-carboxamide?
The IUPAC name of 1-(1-hydroxypropan-2-yl)-5-methoxycyclohexa-2,4-diene-1-carboxamide (CID 141186202) is 1-(1-hydroxypropan-2-yl)-5-methoxycyclohexa-2,4-diene-1-carboxamide.
What is the SMILES notation for 1-(1-hydroxypropan-2-yl)-5-methoxycyclohexa-2,4-diene-1-carboxamide?
The canonical SMILES for 1-(1-hydroxypropan-2-yl)-5-methoxycyclohexa-2,4-diene-1-carboxamide is COC1=CC=CC(C(N)=O)(C(C)CO)C1.
What is the InChIKey of 1-(1-hydroxypropan-2-yl)-5-methoxycyclohexa-2,4-diene-1-carboxamide?
The InChIKey is HTSZQUVMTBELGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-8(7-13)11(10(12)14)5-3-4-9(6-11)15-2/h3-5,8,13H,6-7H2,1-2H3,(H2,12,14).
What are the key properties of 1-(1-hydroxypropan-2-yl)-5-methoxycyclohexa-2,4-diene-1-carboxamide?
1-(1-hydroxypropan-2-yl)-5-methoxycyclohexa-2,4-diene-1-carboxamide has a molecular weight of 211.26 g/mol, XLogP of 0.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxypropan-2-yl)-5-methoxycyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 141186202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).