[3-hydroxy-6-(pentylamino)cyclohexa-2,4-dien-1-ylidene]methanone;hydrate

C12H19NO3 — CID 176520572

IUPAC[3-hydroxy-6-(pentylamino)cyclohexa-2,4-dien-1-ylidene]methanone;hydrate
SMILESCCCCCNC1C=CC(O)=CC1=C=O.O
InChIInChI=1S/C12H17NO2.H2O/c1-2-3-4-7-13-12-6-5-11(15)8-10(12)9-14;/h5-6,8,12-13,15H,2-4,7H2,1H3;1H2
InChIKeyXONBRFLTZKABDA-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.08
Rot. Bonds5

About [3-hydroxy-6-(pentylamino)cyclohexa-2,4-dien-1-ylidene]methanone;hydrate

[3-hydroxy-6-(pentylamino)cyclohexa-2,4-dien-1-ylidene]methanone;hydrate (PubChem CID 176520572) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is [3-hydroxy-6-(pentylamino)cyclohexa-2,4-dien-1-ylidene]methanone;hydrate.

Molecular Properties

Compound Name[3-hydroxy-6-(pentylamino)cyclohexa-2,4-dien-1-ylidene]methanone;hydrate
PubChem CID176520572
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name[3-hydroxy-6-(pentylamino)cyclohexa-2,4-dien-1-ylidene]methanone;hydrate
SMILESCCCCCNC1C=CC(O)=CC1=C=O.O
InChIInChI=1S/C12H17NO2.H2O/c1-2-3-4-7-13-12-6-5-11(15)8-10(12)9-14;/h5-6,8,12-13,15H,2-4,7H2,1H3;1H2
InChIKeyXONBRFLTZKABDA-UHFFFAOYSA-N
XLogP1.08
TPSA80.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [3-hydroxy-6-(pentylamino)cyclohexa-2,4-dien-1-ylidene]methanone;hydrate with MolForge

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

Launch Full Analysis

Related Compounds

5-[[2-[(1E,3Z)-2-hydroxypenta-1,3-dienyl]cyclobutyl]amino]cyclohepta-1,3,6-trien-1-ol
CID 89298501
5-[[2-[(1E,3Z)-2-hydroxypenta-1,3-dienyl]cyclobutyl]amino]-2-methylcyclohepta-1,3,6-trien-1-ol
CID 89298764
2-Propan-2-yl-1,7,8,8a-tetrahydroquinolin-3-ol
CID 122544436
(2E,4E,6Z)-1-(propan-2-ylamino)-5-prop-1-en-2-ylnona-2,4,6,8-tetraen-4-ol
CID 126583250
(2Z,4Z)-6-methyl-5-[2-(methylamino)ethyl]hepta-2,4,6-triene-2,3-diol
CID 126729831
5-Methyl-4-[2-(propylamino)ethylamino]cyclohexa-1,5-dien-1-ol
CID 131995634
2-Butyl-3-(hydroxymethylamino)cyclohexa-1,5-dien-1-ol
CID 142193874
(2Z,4Z,6E)-3-[(cyclohexylamino)methyl]undeca-2,4,6-trien-2-ol
CID 142528972
(2Z,4E,6E,8R)-8-(ethylamino)-7-methylnona-2,4,6-trien-4-ol
CID 142924430
ethane;(Z,1Z)-1-(2-methylpiperidin-4-ylidene)but-2-ene-2,3-diol
CID 142933356
(3E,5Z)-4-methyl-5-(2-methylpiperidin-4-ylidene)penta-1,3-dien-3-ol
CID 142933374
(3E,5Z)-4-[(1S)-1-(methylamino)ethyl]octa-1,3,5-trien-2-ol
CID 143401875

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-6-(pentylamino)cyclohexa-2,4-dien-1-ylidene]methanone;hydrate?
The IUPAC name of [3-hydroxy-6-(pentylamino)cyclohexa-2,4-dien-1-ylidene]methanone;hydrate (CID 176520572) is [3-hydroxy-6-(pentylamino)cyclohexa-2,4-dien-1-ylidene]methanone;hydrate.
What is the SMILES notation for [3-hydroxy-6-(pentylamino)cyclohexa-2,4-dien-1-ylidene]methanone;hydrate?
The canonical SMILES for [3-hydroxy-6-(pentylamino)cyclohexa-2,4-dien-1-ylidene]methanone;hydrate is CCCCCNC1C=CC(O)=CC1=C=O.O.
What is the InChIKey of [3-hydroxy-6-(pentylamino)cyclohexa-2,4-dien-1-ylidene]methanone;hydrate?
The InChIKey is XONBRFLTZKABDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2.H2O/c1-2-3-4-7-13-12-6-5-11(15)8-10(12)9-14;/h5-6,8,12-13,15H,2-4,7H2,1H3;1H2.
What are the key properties of [3-hydroxy-6-(pentylamino)cyclohexa-2,4-dien-1-ylidene]methanone;hydrate?
[3-hydroxy-6-(pentylamino)cyclohexa-2,4-dien-1-ylidene]methanone;hydrate has a molecular weight of 225.29 g/mol, XLogP of 1.08, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-6-(pentylamino)cyclohexa-2,4-dien-1-ylidene]methanone;hydrate is sourced from PubChem (CID 176520572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).