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

C12H17NO2 — CID 176520573

IUPAC[3-hydroxy-6-(pentylamino)cyclohexa-2,4-dien-1-ylidene]methanone
SMILESCCCCCNC1C=CC(O)=CC1=C=O
InChIInChI=1S/C12H17NO2/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
InChIKeyVJUIOSHKQIJURP-UHFFFAOYSA-N
MW207.27 g/mol
LogP1.90
Rot. Bonds5

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

[3-hydroxy-6-(pentylamino)cyclohexa-2,4-dien-1-ylidene]methanone (PubChem CID 176520573) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is [3-hydroxy-6-(pentylamino)cyclohexa-2,4-dien-1-ylidene]methanone.

Molecular Properties

Compound Name[3-hydroxy-6-(pentylamino)cyclohexa-2,4-dien-1-ylidene]methanone
PubChem CID176520573
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name[3-hydroxy-6-(pentylamino)cyclohexa-2,4-dien-1-ylidene]methanone
SMILESCCCCCNC1C=CC(O)=CC1=C=O
InChIInChI=1S/C12H17NO2/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
InChIKeyVJUIOSHKQIJURP-UHFFFAOYSA-N
XLogP1.90
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.90
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'}

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Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-6-(pentylamino)cyclohexa-2,4-dien-1-ylidene]methanone?
The IUPAC name of [3-hydroxy-6-(pentylamino)cyclohexa-2,4-dien-1-ylidene]methanone (CID 176520573) is [3-hydroxy-6-(pentylamino)cyclohexa-2,4-dien-1-ylidene]methanone.
What is the SMILES notation for [3-hydroxy-6-(pentylamino)cyclohexa-2,4-dien-1-ylidene]methanone?
The canonical SMILES for [3-hydroxy-6-(pentylamino)cyclohexa-2,4-dien-1-ylidene]methanone is CCCCCNC1C=CC(O)=CC1=C=O.
What is the InChIKey of [3-hydroxy-6-(pentylamino)cyclohexa-2,4-dien-1-ylidene]methanone?
The InChIKey is VJUIOSHKQIJURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/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.
What are the key properties of [3-hydroxy-6-(pentylamino)cyclohexa-2,4-dien-1-ylidene]methanone?
[3-hydroxy-6-(pentylamino)cyclohexa-2,4-dien-1-ylidene]methanone has a molecular weight of 207.27 g/mol, XLogP of 1.90, 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 is sourced from PubChem (CID 176520573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).