2-hydroxycyclohepta-2,4,6-trien-1-one;propan-1-amine

C10H15NO2 — CID 15692400

IUPAC2-hydroxycyclohepta-2,4,6-trien-1-one;propan-1-amine
SMILESCCCN.O=c1cccccc1O
InChIInChI=1S/C7H6O2.C3H9N/c8-6-4-2-1-3-5-7(6)9;1-2-3-4/h1-5H,(H,8,9);2-4H2,1H3
InChIKeyLZOMFGTUDHNBOL-UHFFFAOYSA-N
MW181.24 g/mol
LogP1.11
Rot. Bonds1

About 2-hydroxycyclohepta-2,4,6-trien-1-one;propan-1-amine

2-hydroxycyclohepta-2,4,6-trien-1-one;propan-1-amine (PubChem CID 15692400) has the molecular formula C10H15NO2 and a molecular weight of 181.24 g/mol. Its IUPAC name is 2-hydroxycyclohepta-2,4,6-trien-1-one;propan-1-amine.

Molecular Properties

Compound Name2-hydroxycyclohepta-2,4,6-trien-1-one;propan-1-amine
PubChem CID15692400
Molecular FormulaC10H15NO2
Molecular Weight181.24 g/mol
Exact Mass181.11
IUPAC Name2-hydroxycyclohepta-2,4,6-trien-1-one;propan-1-amine
SMILESCCCN.O=c1cccccc1O
InChIInChI=1S/C7H6O2.C3H9N/c8-6-4-2-1-3-5-7(6)9;1-2-3-4/h1-5H,(H,8,9);2-4H2,1H3
InChIKeyLZOMFGTUDHNBOL-UHFFFAOYSA-N
XLogP1.11
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Isobutylammonium 7-oxocyclohepta-1,3,5-trien-1-olate
CID 139062344
2-Aminoethanol;2-hydroxycyclohepta-2,4,6-trien-1-one
CID 15692399
Ethane-1,2-diamine;2-hydroxycyclohexa-2,5-diene-1,4-dione
CID 67782254
5-Amino-2-hydroxycyclohepta-2,6-dien-1-one
CID 89067441
3-(Ethylamino)-2-hydroxycyclohepta-2,4,6-trien-1-one
CID 12442491
[(4E)-2-hydroxy-4-[2-(methylamino)ethylidene]cyclohexa-2,5-dien-1-ylidene]oxidanium
CID 102572685
(4E)-2-hydroxy-4-[2-(methylamino)ethylidene]cyclohexa-2,5-dien-1-one
CID 102572686
6-(1-Aminoethyl)-2-hydroxycyclohepta-2,4,6-trien-1-one
CID 129937134
6-(2-Aminoethyl)-2-hydroxycyclohepta-2,4,6-trien-1-one
CID 130614178
2-Hydroxycyclohepta-2,4,6-trien-1-one; 2-methylpropan-2-amine
CID 137971645

Frequently Asked Questions

What is the IUPAC name of 2-hydroxycyclohepta-2,4,6-trien-1-one;propan-1-amine?
The IUPAC name of 2-hydroxycyclohepta-2,4,6-trien-1-one;propan-1-amine (CID 15692400) is 2-hydroxycyclohepta-2,4,6-trien-1-one;propan-1-amine.
What is the SMILES notation for 2-hydroxycyclohepta-2,4,6-trien-1-one;propan-1-amine?
The canonical SMILES for 2-hydroxycyclohepta-2,4,6-trien-1-one;propan-1-amine is CCCN.O=c1cccccc1O.
What is the InChIKey of 2-hydroxycyclohepta-2,4,6-trien-1-one;propan-1-amine?
The InChIKey is LZOMFGTUDHNBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2.C3H9N/c8-6-4-2-1-3-5-7(6)9;1-2-3-4/h1-5H,(H,8,9);2-4H2,1H3.
What are the key properties of 2-hydroxycyclohepta-2,4,6-trien-1-one;propan-1-amine?
2-hydroxycyclohepta-2,4,6-trien-1-one;propan-1-amine has a molecular weight of 181.24 g/mol, XLogP of 1.11, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxycyclohepta-2,4,6-trien-1-one;propan-1-amine is sourced from PubChem (CID 15692400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).