1H-naphthalen-2-one;O-[(8Z)-3-oxa-2-azabicyclo[10.3.1]hexadeca-1,8,12-trien-13-yl]hydroxylamine;hydrate

C24H32N2O4 — CID 158521711

IUPAC1H-naphthalen-2-one;O-[(8Z)-3-oxa-2-azabicyclo[10.3.1]hexadeca-1,8,12-trien-13-yl]hydroxylamine;hydrate
SMILESNOC1=C2CC/C=C/CCCCON=C(CC1)C2.O.O=C1C=Cc2ccccc2C1
InChIInChI=1S/C14H22N2O2.C10H8O.H2O/c15-18-14-9-8-13-11-12(14)7-5-3-1-2-4-6-10-17-16-13;11-10-6-5-8-3-1-2-4-9(8)7-10;/h1,3H,2,4-11,15H2;1-6H,7H2;1H2/b3-1+,16-13?;;
InChIKeyBBYHXZBRXWDJOV-YDAJQYCASA-N
MW412.53 g/mol
LogP4.21
Rot. Bonds1

About 1H-naphthalen-2-one;O-[(8Z)-3-oxa-2-azabicyclo[10.3.1]hexadeca-1,8,12-trien-13-yl]hydroxylamine;hydrate

1H-naphthalen-2-one;O-[(8Z)-3-oxa-2-azabicyclo[10.3.1]hexadeca-1,8,12-trien-13-yl]hydroxylamine;hydrate (PubChem CID 158521711) has the molecular formula C24H32N2O4 and a molecular weight of 412.53 g/mol. Its IUPAC name is 1H-naphthalen-2-one;O-[(8Z)-3-oxa-2-azabicyclo[10.3.1]hexadeca-1,8,12-trien-13-yl]hydroxylamine;hydrate.

Molecular Properties

Compound Name1H-naphthalen-2-one;O-[(8Z)-3-oxa-2-azabicyclo[10.3.1]hexadeca-1,8,12-trien-13-yl]hydroxylamine;hydrate
PubChem CID158521711
Molecular FormulaC24H32N2O4
Molecular Weight412.53 g/mol
Exact Mass412.24
IUPAC Name1H-naphthalen-2-one;O-[(8Z)-3-oxa-2-azabicyclo[10.3.1]hexadeca-1,8,12-trien-13-yl]hydroxylamine;hydrate
SMILESNOC1=C2CC/C=C/CCCCON=C(CC1)C2.O.O=C1C=Cc2ccccc2C1
InChIInChI=1S/C14H22N2O2.C10H8O.H2O/c15-18-14-9-8-13-11-12(14)7-5-3-1-2-4-6-10-17-16-13;11-10-6-5-8-3-1-2-4-9(8)7-10;/h1,3H,2,4-11,15H2;1-6H,7H2;1H2/b3-1+,16-13?;;
InChIKeyBBYHXZBRXWDJOV-YDAJQYCASA-N
XLogP4.21
TPSA105.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-5-[3-[4-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-oxocyclohex-3-en-1-yl]phenyl]-3-hydroxycyclohex-2-en-1-one
CID 135939025
2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-5-[4-[4-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-oxocyclohex-3-en-1-yl]phenyl]-3-hydroxycyclohex-2-en-1-one
CID 135998890
2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-[4-[4-[(E)-N-ethoxy-C-propylcarbonimidoyl]-3-hydroxy-5-oxocyclohex-3-en-1-yl]phenyl]-3-hydroxycyclohex-2-en-1-one
CID 135998892
2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-[3-[4-[(E)-N-ethoxy-C-propylcarbonimidoyl]-3-hydroxy-5-oxocyclohex-3-en-1-yl]phenyl]-3-hydroxycyclohex-2-en-1-one
CID 135998896
2-[(E)-N-ethoxy-C-methylcarbonimidoyl]-5-[4-[4-[(E)-N-ethoxy-C-methylcarbonimidoyl]-3-hydroxy-5-oxocyclohex-3-en-1-yl]phenyl]-3-hydroxycyclohex-2-en-1-one
CID 135998891
2,3-bis[[(E)-(2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]oxy]naphthalene-1,4-dione
CID 6055013
2,3-Bis{[(2-methyl-4-oxo-2,5-cyclohexadien-1-ylidene)amino]oxy}naphthoquinone
CID 5339806
2-(N-ethoxy-C-ethylcarbonimidoyl)-5-[4-[4-(N-ethoxy-C-ethylcarbonimidoyl)-3-hydroxy-5-oxocyclohex-3-en-1-yl]phenyl]-3-hydroxycyclohex-2-en-1-one
CID 136102385
2-Nonoxyimino-1-phenylpropan-1-one
CID 150656295
2-(N-ethoxy-C-ethylcarbonimidoyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one;hydrate
CID 160602098
cyclohex-2-en-1-one;2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one
CID 174864038
2,3-Bis[[(2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]oxy]naphthalene-1,4-dione
CID 4272896

Frequently Asked Questions

What is the IUPAC name of 1H-naphthalen-2-one;O-[(8Z)-3-oxa-2-azabicyclo[10.3.1]hexadeca-1,8,12-trien-13-yl]hydroxylamine;hydrate?
The IUPAC name of 1H-naphthalen-2-one;O-[(8Z)-3-oxa-2-azabicyclo[10.3.1]hexadeca-1,8,12-trien-13-yl]hydroxylamine;hydrate (CID 158521711) is 1H-naphthalen-2-one;O-[(8Z)-3-oxa-2-azabicyclo[10.3.1]hexadeca-1,8,12-trien-13-yl]hydroxylamine;hydrate.
What is the SMILES notation for 1H-naphthalen-2-one;O-[(8Z)-3-oxa-2-azabicyclo[10.3.1]hexadeca-1,8,12-trien-13-yl]hydroxylamine;hydrate?
The canonical SMILES for 1H-naphthalen-2-one;O-[(8Z)-3-oxa-2-azabicyclo[10.3.1]hexadeca-1,8,12-trien-13-yl]hydroxylamine;hydrate is NOC1=C2CC/C=C/CCCCON=C(CC1)C2.O.O=C1C=Cc2ccccc2C1.
What is the InChIKey of 1H-naphthalen-2-one;O-[(8Z)-3-oxa-2-azabicyclo[10.3.1]hexadeca-1,8,12-trien-13-yl]hydroxylamine;hydrate?
The InChIKey is BBYHXZBRXWDJOV-YDAJQYCASA-N. The full InChI is InChI=1S/C14H22N2O2.C10H8O.H2O/c15-18-14-9-8-13-11-12(14)7-5-3-1-2-4-6-10-17-16-13;11-10-6-5-8-3-1-2-4-9(8)7-10;/h1,3H,2,4-11,15H2;1-6H,7H2;1H2/b3-1+,16-13?;;.
What are the key properties of 1H-naphthalen-2-one;O-[(8Z)-3-oxa-2-azabicyclo[10.3.1]hexadeca-1,8,12-trien-13-yl]hydroxylamine;hydrate?
1H-naphthalen-2-one;O-[(8Z)-3-oxa-2-azabicyclo[10.3.1]hexadeca-1,8,12-trien-13-yl]hydroxylamine;hydrate has a molecular weight of 412.53 g/mol, XLogP of 4.21, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-naphthalen-2-one;O-[(8Z)-3-oxa-2-azabicyclo[10.3.1]hexadeca-1,8,12-trien-13-yl]hydroxylamine;hydrate is sourced from PubChem (CID 158521711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).