1-[(5-hydroxyimino-7,8-dihydro-6H-naphthalen-1-yl)oxy]butan-2-ol

C14H19NO3 — CID 77067742

IUPAC1-[(5-hydroxyimino-7,8-dihydro-6H-naphthalen-1-yl)oxy]butan-2-ol
SMILESCCC(O)COc1cccc2c1CCCC2=NO
InChIInChI=1S/C14H19NO3/c1-2-10(16)9-18-14-8-4-5-11-12(14)6-3-7-13(11)15-17/h4-5,8,10,16-17H,2-3,6-7,9H2,1H3
InChIKeyMGUHUMGPDYCWCD-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.35
Rot. Bonds4

About 1-[(5-hydroxyimino-7,8-dihydro-6H-naphthalen-1-yl)oxy]butan-2-ol

1-[(5-hydroxyimino-7,8-dihydro-6H-naphthalen-1-yl)oxy]butan-2-ol (PubChem CID 77067742) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 1-[(5-hydroxyimino-7,8-dihydro-6H-naphthalen-1-yl)oxy]butan-2-ol.

Molecular Properties

Compound Name1-[(5-hydroxyimino-7,8-dihydro-6H-naphthalen-1-yl)oxy]butan-2-ol
PubChem CID77067742
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name1-[(5-hydroxyimino-7,8-dihydro-6H-naphthalen-1-yl)oxy]butan-2-ol
SMILESCCC(O)COc1cccc2c1CCCC2=NO
InChIInChI=1S/C14H19NO3/c1-2-10(16)9-18-14-8-4-5-11-12(14)6-3-7-13(11)15-17/h4-5,8,10,16-17H,2-3,6-7,9H2,1H3
InChIKeyMGUHUMGPDYCWCD-UHFFFAOYSA-N
XLogP2.35
TPSA62.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(5-hydroxyimino-7,8-dihydro-6H-naphthalen-1-yl)oxy]-3-methoxypropan-2-ol
CID 77067604
(NE)-N-[5-(2-methylpropoxy)-3,4-dihydro-2H-naphthalen-1-ylidene]hydroxylamine
CID 65455967
(NZ)-N-[5-(2-fluoroethoxy)-3,4-dihydro-2H-naphthalen-1-ylidene]hydroxylamine
CID 80696031
N-(5-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)hydroxylamine
CID 3532765
N-[5-(2,2,2-trifluoroethoxy)-3,4-dihydro-2H-naphthalen-1-ylidene]hydroxylamine
CID 77067727
N-[5-(2-methylsulfonylethoxy)-3,4-dihydro-2H-naphthalen-1-ylidene]hydroxylamine
CID 77067781
N-[5-(1-methoxypropan-2-yloxy)-3,4-dihydro-2H-naphthalen-1-ylidene]hydroxylamine
CID 77067632
N-[5-(3,3-dimethylbutoxy)-3,4-dihydro-2H-naphthalen-1-ylidene]hydroxylamine
CID 77067678
N-[5-[2-(trifluoromethoxy)ethoxy]-3,4-dihydro-2H-naphthalen-1-ylidene]hydroxylamine
CID 77100333
2-[(5-hydroxyimino-7,8-dihydro-6H-naphthalen-1-yl)oxy]-N-methyl-N-propan-2-ylacetamide
CID 77067652
N-ethyl-2-[(5-hydroxyimino-7,8-dihydro-6H-naphthalen-1-yl)oxy]propanamide
CID 77067637
3-[[(1E)-1-hydroxyimino-2,3-dihydroinden-4-yl]oxy]-2-methylpropanamide
CID 55182024

Frequently Asked Questions

What is the IUPAC name of 1-[(5-hydroxyimino-7,8-dihydro-6H-naphthalen-1-yl)oxy]butan-2-ol?
The IUPAC name of 1-[(5-hydroxyimino-7,8-dihydro-6H-naphthalen-1-yl)oxy]butan-2-ol (CID 77067742) is 1-[(5-hydroxyimino-7,8-dihydro-6H-naphthalen-1-yl)oxy]butan-2-ol.
What is the SMILES notation for 1-[(5-hydroxyimino-7,8-dihydro-6H-naphthalen-1-yl)oxy]butan-2-ol?
The canonical SMILES for 1-[(5-hydroxyimino-7,8-dihydro-6H-naphthalen-1-yl)oxy]butan-2-ol is CCC(O)COc1cccc2c1CCCC2=NO.
What is the InChIKey of 1-[(5-hydroxyimino-7,8-dihydro-6H-naphthalen-1-yl)oxy]butan-2-ol?
The InChIKey is MGUHUMGPDYCWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-2-10(16)9-18-14-8-4-5-11-12(14)6-3-7-13(11)15-17/h4-5,8,10,16-17H,2-3,6-7,9H2,1H3.
What are the key properties of 1-[(5-hydroxyimino-7,8-dihydro-6H-naphthalen-1-yl)oxy]butan-2-ol?
1-[(5-hydroxyimino-7,8-dihydro-6H-naphthalen-1-yl)oxy]butan-2-ol has a molecular weight of 249.31 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-hydroxyimino-7,8-dihydro-6H-naphthalen-1-yl)oxy]butan-2-ol is sourced from PubChem (CID 77067742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).