ethane;1-[5-[(hydroxyamino)methyl]cyclohexa-1,5-dien-1-yl]ethanone;molecular hydrogen

C13H27NO2 — CID 144833562

IUPACethane;1-[5-[(hydroxyamino)methyl]cyclohexa-1,5-dien-1-yl]ethanone;molecular hydrogen
SMILESCC.CC.CC(=O)C1=CCCC(CNO)=C1.[H][H]
InChIInChI=1S/C9H13NO2.2C2H6.H2/c1-7(11)9-4-2-3-8(5-9)6-10-12;2*1-2;/h4-5,10,12H,2-3,6H2,1H3;2*1-2H3;1H
InChIKeyNUYCCPMZBZOKHT-UHFFFAOYSA-N
MW229.36 g/mol
LogP3.50
Rot. Bonds3

About ethane;1-[5-[(hydroxyamino)methyl]cyclohexa-1,5-dien-1-yl]ethanone;molecular hydrogen

ethane;1-[5-[(hydroxyamino)methyl]cyclohexa-1,5-dien-1-yl]ethanone;molecular hydrogen (PubChem CID 144833562) has the molecular formula C13H27NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is ethane;1-[5-[(hydroxyamino)methyl]cyclohexa-1,5-dien-1-yl]ethanone;molecular hydrogen.

Molecular Properties

Compound Nameethane;1-[5-[(hydroxyamino)methyl]cyclohexa-1,5-dien-1-yl]ethanone;molecular hydrogen
PubChem CID144833562
Molecular FormulaC13H27NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC Nameethane;1-[5-[(hydroxyamino)methyl]cyclohexa-1,5-dien-1-yl]ethanone;molecular hydrogen
SMILESCC.CC.CC(=O)C1=CCCC(CNO)=C1.[H][H]
InChIInChI=1S/C9H13NO2.2C2H6.H2/c1-7(11)9-4-2-3-8(5-9)6-10-12;2*1-2;/h4-5,10,12H,2-3,6H2,1H3;2*1-2H3;1H
InChIKeyNUYCCPMZBZOKHT-UHFFFAOYSA-N
XLogP3.50
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3-chlorocyclohexa-1,3-dien-1-yl)methyl]acetamide
CID 89017374
1-[5-(4-methylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]ethanone
CID 143263427
(3-aminocyclohexa-1,3-dien-1-yl)methylcarbamic acid
CID 89240351
5-methylcyclohexa-1,5-diene-1-carboxylic acid
CID 14219118
1-O-ethyl 3-O-methyl 2-(3-acetylcyclohexa-1,3-dien-1-yl)oxypropanedioate
CID 163594095
methyl 2-[3-(3-oxopropyl)cyclohexa-1,3-dien-1-yl]acetate
CID 123424306
3-(methylaminomethyl)cyclohexa-1,3-dien-1-ol
CID 143349340
N-[(2-methyl-3,4-dihydropyridin-6-yl)methyl]acetamide
CID 154657038
5-hydroxycyclohexa-1,5-diene-1-carboxamide
CID 89094730
methyl 2-(cyclohexen-1-yl)acetate
CID 11051874
cyclopenten-1-ylmethylcarbamic acid;N,N-diethylethanamine
CID 170316861
5-[[[(3S)-3-[[(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]propanoyl]amino]-2-hydroxy-4-methylpentanoyl]amino]methyl]cyclohexa-1,5-diene-1-carboxylic acid
CID 118066539

Frequently Asked Questions

What is the IUPAC name of ethane;1-[5-[(hydroxyamino)methyl]cyclohexa-1,5-dien-1-yl]ethanone;molecular hydrogen?
The IUPAC name of ethane;1-[5-[(hydroxyamino)methyl]cyclohexa-1,5-dien-1-yl]ethanone;molecular hydrogen (CID 144833562) is ethane;1-[5-[(hydroxyamino)methyl]cyclohexa-1,5-dien-1-yl]ethanone;molecular hydrogen.
What is the SMILES notation for ethane;1-[5-[(hydroxyamino)methyl]cyclohexa-1,5-dien-1-yl]ethanone;molecular hydrogen?
The canonical SMILES for ethane;1-[5-[(hydroxyamino)methyl]cyclohexa-1,5-dien-1-yl]ethanone;molecular hydrogen is CC.CC.CC(=O)C1=CCCC(CNO)=C1.[H][H].
What is the InChIKey of ethane;1-[5-[(hydroxyamino)methyl]cyclohexa-1,5-dien-1-yl]ethanone;molecular hydrogen?
The InChIKey is NUYCCPMZBZOKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2.2C2H6.H2/c1-7(11)9-4-2-3-8(5-9)6-10-12;2*1-2;/h4-5,10,12H,2-3,6H2,1H3;2*1-2H3;1H.
What are the key properties of ethane;1-[5-[(hydroxyamino)methyl]cyclohexa-1,5-dien-1-yl]ethanone;molecular hydrogen?
ethane;1-[5-[(hydroxyamino)methyl]cyclohexa-1,5-dien-1-yl]ethanone;molecular hydrogen has a molecular weight of 229.36 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[5-[(hydroxyamino)methyl]cyclohexa-1,5-dien-1-yl]ethanone;molecular hydrogen is sourced from PubChem (CID 144833562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).