2-hydroxycyclohepta-1,4,6-triene-1-carboxamide

C8H9NO2 — CID 163469165

IUPAC2-hydroxycyclohepta-1,4,6-triene-1-carboxamide
SMILESNC(=O)C1=C(O)CC=CC=C1
InChIInChI=1S/C8H9NO2/c9-8(11)6-4-2-1-3-5-7(6)10/h1-4,10H,5H2,(H2,9,11)
InChIKeyBVDGSSZAXVUWOO-UHFFFAOYSA-N
MW151.16 g/mol
LogP0.80
Rot. Bonds1

About 2-hydroxycyclohepta-1,4,6-triene-1-carboxamide

2-hydroxycyclohepta-1,4,6-triene-1-carboxamide (PubChem CID 163469165) has the molecular formula C8H9NO2 and a molecular weight of 151.16 g/mol. Its IUPAC name is 2-hydroxycyclohepta-1,4,6-triene-1-carboxamide.

Molecular Properties

Compound Name2-hydroxycyclohepta-1,4,6-triene-1-carboxamide
PubChem CID163469165
Molecular FormulaC8H9NO2
Molecular Weight151.16 g/mol
Exact Mass151.06
IUPAC Name2-hydroxycyclohepta-1,4,6-triene-1-carboxamide
SMILESNC(=O)C1=C(O)CC=CC=C1
InChIInChI=1S/C8H9NO2/c9-8(11)6-4-2-1-3-5-7(6)10/h1-4,10H,5H2,(H2,9,11)
InChIKeyBVDGSSZAXVUWOO-UHFFFAOYSA-N
XLogP0.80
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.16
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxycyclohepta-1,4,6-triene-1-carboxamide?
The IUPAC name of 2-hydroxycyclohepta-1,4,6-triene-1-carboxamide (CID 163469165) is 2-hydroxycyclohepta-1,4,6-triene-1-carboxamide.
What is the SMILES notation for 2-hydroxycyclohepta-1,4,6-triene-1-carboxamide?
The canonical SMILES for 2-hydroxycyclohepta-1,4,6-triene-1-carboxamide is NC(=O)C1=C(O)CC=CC=C1.
What is the InChIKey of 2-hydroxycyclohepta-1,4,6-triene-1-carboxamide?
The InChIKey is BVDGSSZAXVUWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2/c9-8(11)6-4-2-1-3-5-7(6)10/h1-4,10H,5H2,(H2,9,11).
What are the key properties of 2-hydroxycyclohepta-1,4,6-triene-1-carboxamide?
2-hydroxycyclohepta-1,4,6-triene-1-carboxamide has a molecular weight of 151.16 g/mol, XLogP of 0.80, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxycyclohepta-1,4,6-triene-1-carboxamide is sourced from PubChem (CID 163469165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).