(2E)-2-hydroxyimino-6-methoxy-3H-inden-1-one;6-methoxy-2,3-dihydroinden-1-one;3-methylbutyl nitrite

C25H30N2O7 — CID 172932814

IUPAC(2E)-2-hydroxyimino-6-methoxy-3H-inden-1-one;6-methoxy-2,3-dihydroinden-1-one;3-methylbutyl nitrite
SMILESCC(C)CCON=O.COc1ccc2c(c1)C(=O)/C(=N/O)C2.COc1ccc2c(c1)C(=O)CC2
InChIInChI=1S/C10H9NO3.C10H10O2.C5H11NO2/c1-14-7-3-2-6-4-9(11-13)10(12)8(6)5-7;1-12-8-4-2-7-3-5-10(11)9(7)6-8;1-5(2)3-4-8-6-7/h2-3,5,13H,4H2,1H3;2,4,6H,3,5H2,1H3;5H,3-4H2,1-2H3/b11-9+;;
InChIKeyLKCRRZVIKYEPFT-OTBYXNOXSA-N
MW470.52 g/mol
LogP4.82
Rot. Bonds6

About (2E)-2-hydroxyimino-6-methoxy-3H-inden-1-one;6-methoxy-2,3-dihydroinden-1-one;3-methylbutyl nitrite

(2E)-2-hydroxyimino-6-methoxy-3H-inden-1-one;6-methoxy-2,3-dihydroinden-1-one;3-methylbutyl nitrite (PubChem CID 172932814) has the molecular formula C25H30N2O7 and a molecular weight of 470.52 g/mol. Its IUPAC name is (2E)-2-hydroxyimino-6-methoxy-3H-inden-1-one;6-methoxy-2,3-dihydroinden-1-one;3-methylbutyl nitrite.

Molecular Properties

Compound Name(2E)-2-hydroxyimino-6-methoxy-3H-inden-1-one;6-methoxy-2,3-dihydroinden-1-one;3-methylbutyl nitrite
PubChem CID172932814
Molecular FormulaC25H30N2O7
Molecular Weight470.52 g/mol
Exact Mass470.21
IUPAC Name(2E)-2-hydroxyimino-6-methoxy-3H-inden-1-one;6-methoxy-2,3-dihydroinden-1-one;3-methylbutyl nitrite
SMILESCC(C)CCON=O.COc1ccc2c(c1)C(=O)/C(=N/O)C2.COc1ccc2c(c1)C(=O)CC2
InChIInChI=1S/C10H9NO3.C10H10O2.C5H11NO2/c1-14-7-3-2-6-4-9(11-13)10(12)8(6)5-7;1-12-8-4-2-7-3-5-10(11)9(7)6-8;1-5(2)3-4-8-6-7/h2-3,5,13H,4H2,1H3;2,4,6H,3,5H2,1H3;5H,3-4H2,1-2H3/b11-9+;;
InChIKeyLKCRRZVIKYEPFT-OTBYXNOXSA-N
XLogP4.82
TPSA123.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

2-hydroxyimino-6-methoxy-3H-inden-1-one;6-methoxy-2,3-dihydroinden-1-one
CID 130407306
(2E)-2-hydroxyimino-6-methoxy-3,4-dihydronaphthalen-1-one
CID 6412519
7-chloro-5-(5-fluoro-3-pyridinyl)-N,N-dimethylpyrazolo[1,5-a]pyrimidin-3-amine;(2R)-2-[[3-(dimethylamino)-5-(5-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydro-1H-inden-5-ol;5-(5-fluoro-3-pyridinyl)-7-N-[(2R)-5-methoxy-2,3-dihydro-1H-inden-2-yl]-3-N,3-N-dimethylpyrazolo[1,5-a]pyrimidine-3,7-diamine;(2E)-2-hydroxyimino-5-methoxy-3H-inden-1-one;methane;(2S)-5-methoxy-2,3-dihydro-1H-inden-2-amine;bis((2R)-5-methoxy-2,3-dihydro-1H-inden-2-amine);5-methoxy-2,3-dihydro-1H-inden-2-amine;5-methoxy-2,3-dihydroinden-1-one;3-methylbutyl nitrite
CID 172949327
(2Z)-2-hydroxyimino-6-(trifluoromethoxy)-3H-inden-1-one
CID 142618664
[3-methyl-5-(7-oxo-5,6-dihydrocyclopenta[f][1,3]benzodioxol-2-yl)pentyl] nitrite
CID 154946427
1,3-dihydroinden-2-imine;2,3-dihydroinden-1-one;(2E)-2-hydroxyimino-3H-inden-1-one;methoxymethane;hydrochloride
CID 172952795
[(E)-[6-(3-methylbutoxy)-3-oxo-1H-inden-2-ylidene]amino] acetate
CID 153177035
6-(3-fluoropropoxy)-2,3-dihydroinden-1-one
CID 67979471
(3-oxo-1,2-dihydroinden-5-yl) (1Z)-N-hydroxymethanimidate
CID 73013326
6-(2-fluoro-5-methoxyphenyl)-2,3-dihydroinden-1-one
CID 169409888
ethane;5-methoxytricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one
CID 90841573
(2Z)-2-hydroxyimino-6-propyl-3H-inden-1-one
CID 19710247

Frequently Asked Questions

What is the IUPAC name of (2E)-2-hydroxyimino-6-methoxy-3H-inden-1-one;6-methoxy-2,3-dihydroinden-1-one;3-methylbutyl nitrite?
The IUPAC name of (2E)-2-hydroxyimino-6-methoxy-3H-inden-1-one;6-methoxy-2,3-dihydroinden-1-one;3-methylbutyl nitrite (CID 172932814) is (2E)-2-hydroxyimino-6-methoxy-3H-inden-1-one;6-methoxy-2,3-dihydroinden-1-one;3-methylbutyl nitrite.
What is the SMILES notation for (2E)-2-hydroxyimino-6-methoxy-3H-inden-1-one;6-methoxy-2,3-dihydroinden-1-one;3-methylbutyl nitrite?
The canonical SMILES for (2E)-2-hydroxyimino-6-methoxy-3H-inden-1-one;6-methoxy-2,3-dihydroinden-1-one;3-methylbutyl nitrite is CC(C)CCON=O.COc1ccc2c(c1)C(=O)/C(=N/O)C2.COc1ccc2c(c1)C(=O)CC2.
What is the InChIKey of (2E)-2-hydroxyimino-6-methoxy-3H-inden-1-one;6-methoxy-2,3-dihydroinden-1-one;3-methylbutyl nitrite?
The InChIKey is LKCRRZVIKYEPFT-OTBYXNOXSA-N. The full InChI is InChI=1S/C10H9NO3.C10H10O2.C5H11NO2/c1-14-7-3-2-6-4-9(11-13)10(12)8(6)5-7;1-12-8-4-2-7-3-5-10(11)9(7)6-8;1-5(2)3-4-8-6-7/h2-3,5,13H,4H2,1H3;2,4,6H,3,5H2,1H3;5H,3-4H2,1-2H3/b11-9+;;.
What are the key properties of (2E)-2-hydroxyimino-6-methoxy-3H-inden-1-one;6-methoxy-2,3-dihydroinden-1-one;3-methylbutyl nitrite?
(2E)-2-hydroxyimino-6-methoxy-3H-inden-1-one;6-methoxy-2,3-dihydroinden-1-one;3-methylbutyl nitrite has a molecular weight of 470.52 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-hydroxyimino-6-methoxy-3H-inden-1-one;6-methoxy-2,3-dihydroinden-1-one;3-methylbutyl nitrite is sourced from PubChem (CID 172932814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).