1,3-dihydroinden-2-imine;2,3-dihydroinden-1-one;(2E)-2-hydroxyimino-3H-inden-1-one;methoxymethane;hydrochloride

C33H43ClN2O6 — CID 172952795

IUPAC1,3-dihydroinden-2-imine;2,3-dihydroinden-1-one;(2E)-2-hydroxyimino-3H-inden-1-one;methoxymethane;hydrochloride
SMILESCOC.COC.COC.Cl.O=C1/C(=N/O)Cc2ccccc21.O=C1CCc2ccccc21.[H]N=C1Cc2ccccc2C1
InChIInChI=1S/C9H7NO2.C9H9N.C9H8O.3C2H6O.ClH/c11-9-7-4-2-1-3-6(7)5-8(9)10-12;10-9-5-7-3-1-2-4-8(7)6-9;10-9-6-5-7-3-1-2-4-8(7)9;3*1-3-2;/h1-4,12H,5H2;1-4,10H,5-6H2;1-4H,5-6H2;3*1-2H3;1H/b10-8+;;;;;;
InChIKeyCNKBPUMVVJJTIP-PLIGVPFOSA-N
MW599.17 g/mol
LogP6.09
Rot. Bonds

About 1,3-dihydroinden-2-imine;2,3-dihydroinden-1-one;(2E)-2-hydroxyimino-3H-inden-1-one;methoxymethane;hydrochloride

1,3-dihydroinden-2-imine;2,3-dihydroinden-1-one;(2E)-2-hydroxyimino-3H-inden-1-one;methoxymethane;hydrochloride (PubChem CID 172952795) has the molecular formula C33H43ClN2O6 and a molecular weight of 599.17 g/mol. Its IUPAC name is 1,3-dihydroinden-2-imine;2,3-dihydroinden-1-one;(2E)-2-hydroxyimino-3H-inden-1-one;methoxymethane;hydrochloride.

Molecular Properties

Compound Name1,3-dihydroinden-2-imine;2,3-dihydroinden-1-one;(2E)-2-hydroxyimino-3H-inden-1-one;methoxymethane;hydrochloride
PubChem CID172952795
Molecular FormulaC33H43ClN2O6
Molecular Weight599.17 g/mol
Exact Mass598.28
IUPAC Name1,3-dihydroinden-2-imine;2,3-dihydroinden-1-one;(2E)-2-hydroxyimino-3H-inden-1-one;methoxymethane;hydrochloride
SMILESCOC.COC.COC.Cl.O=C1/C(=N/O)Cc2ccccc21.O=C1CCc2ccccc21.[H]N=C1Cc2ccccc2C1
InChIInChI=1S/C9H7NO2.C9H9N.C9H8O.3C2H6O.ClH/c11-9-7-4-2-1-3-6(7)5-8(9)10-12;10-9-5-7-3-1-2-4-8(7)6-9;10-9-6-5-7-3-1-2-4-8(7)9;3*1-3-2;/h1-4,12H,5H2;1-4,10H,5-6H2;1-4H,5-6H2;3*1-2H3;1H/b10-8+;;;;;;
InChIKeyCNKBPUMVVJJTIP-PLIGVPFOSA-N
XLogP6.09
TPSA118.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.17
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', '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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Launch Full Analysis

Related Compounds

2-hydroxyimino-6-methoxy-3H-inden-1-one;6-methoxy-2,3-dihydroinden-1-one
CID 130407306
2,3-dihydroinden-1-one;sulfamic acid
CID 159659034
(2E)-2-hydroxyimino-6-methoxy-3H-inden-1-one;6-methoxy-2,3-dihydroinden-1-one;3-methylbutyl nitrite
CID 172932814
(2E)-5-tert-butyl-2-hydroxyimino-3H-inden-1-one
CID 24777654
(2E)-2-hydroxyimino-6-methoxy-3,4-dihydronaphthalen-1-one
CID 6412519
(3E)-3-hydroxyiminoinden-1-one
CID 6418558
10H-anthracen-9-one;ethane;methanol
CID 90976205
tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-9,10-dione
CID 606622
7,8,9,10-tetrahydrobenzo[8]annulene-5,6-dione
CID 13190621
2,3-dihydro-1H-indene;3,4-dihydro-2H-naphthalen-1-one;9H-fluorene;1,2,3,4-tetrahydronaphthalene
CID 158268251
6-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one;(NE)-N-(6-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)hydroxylamine
CID 172941326
N-(3-hydroxyimino-6-phenoxy-1,2-dihydroinden-5-yl)methanesulfonamide;N-(3-oxo-6-phenoxy-1,2-dihydroinden-5-yl)methanesulfonamide
CID 88738505

Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroinden-2-imine;2,3-dihydroinden-1-one;(2E)-2-hydroxyimino-3H-inden-1-one;methoxymethane;hydrochloride?
The IUPAC name of 1,3-dihydroinden-2-imine;2,3-dihydroinden-1-one;(2E)-2-hydroxyimino-3H-inden-1-one;methoxymethane;hydrochloride (CID 172952795) is 1,3-dihydroinden-2-imine;2,3-dihydroinden-1-one;(2E)-2-hydroxyimino-3H-inden-1-one;methoxymethane;hydrochloride.
What is the SMILES notation for 1,3-dihydroinden-2-imine;2,3-dihydroinden-1-one;(2E)-2-hydroxyimino-3H-inden-1-one;methoxymethane;hydrochloride?
The canonical SMILES for 1,3-dihydroinden-2-imine;2,3-dihydroinden-1-one;(2E)-2-hydroxyimino-3H-inden-1-one;methoxymethane;hydrochloride is COC.COC.COC.Cl.O=C1/C(=N/O)Cc2ccccc21.O=C1CCc2ccccc21.[H]N=C1Cc2ccccc2C1.
What is the InChIKey of 1,3-dihydroinden-2-imine;2,3-dihydroinden-1-one;(2E)-2-hydroxyimino-3H-inden-1-one;methoxymethane;hydrochloride?
The InChIKey is CNKBPUMVVJJTIP-PLIGVPFOSA-N. The full InChI is InChI=1S/C9H7NO2.C9H9N.C9H8O.3C2H6O.ClH/c11-9-7-4-2-1-3-6(7)5-8(9)10-12;10-9-5-7-3-1-2-4-8(7)6-9;10-9-6-5-7-3-1-2-4-8(7)9;3*1-3-2;/h1-4,12H,5H2;1-4,10H,5-6H2;1-4H,5-6H2;3*1-2H3;1H/b10-8+;;;;;;.
What are the key properties of 1,3-dihydroinden-2-imine;2,3-dihydroinden-1-one;(2E)-2-hydroxyimino-3H-inden-1-one;methoxymethane;hydrochloride?
1,3-dihydroinden-2-imine;2,3-dihydroinden-1-one;(2E)-2-hydroxyimino-3H-inden-1-one;methoxymethane;hydrochloride has a molecular weight of 599.17 g/mol, XLogP of 6.09, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroinden-2-imine;2,3-dihydroinden-1-one;(2E)-2-hydroxyimino-3H-inden-1-one;methoxymethane;hydrochloride is sourced from PubChem (CID 172952795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).