6-hydroxy-5-methyl-2,3-dihydroinden-1-one;(3E)-6-methyl-3-[(4-nitrophenyl)methoxyimino]-1,2-dihydroinden-5-ol;O-[(4-nitrophenyl)methyl]hydroxylamine;hydrochloride

C34H35ClN4O9 — CID 172971331

IUPAC6-hydroxy-5-methyl-2,3-dihydroinden-1-one;(3E)-6-methyl-3-[(4-nitrophenyl)methoxyimino]-1,2-dihydroinden-5-ol;O-[(4-nitrophenyl)methyl]hydroxylamine;hydrochloride
SMILESCc1cc2c(cc1O)/C(=N/OCc1ccc([N+](=O)[O-])cc1)CC2.Cc1cc2c(cc1O)C(=O)CC2.Cl.NOCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H16N2O4.C10H10O2.C7H8N2O3.ClH/c1-11-8-13-4-7-16(15(13)9-17(11)20)18-23-10-12-2-5-14(6-3-12)19(21)22;1-6-4-7-2-3-9(11)8(7)5-10(6)12;8-12-5-6-1-3-7(4-2-6)9(10)11;/h2-3,5-6,8-9,20H,4,7,10H2,1H3;4-5,12H,2-3H2,1H3;1-4H,5,8H2;1H/b18-16+;;;
InChIKeyVGCOYFIXJOYFCP-OFBWAKGQSA-N
MW679.13 g/mol
LogP6.71
Rot. Bonds7

About 6-hydroxy-5-methyl-2,3-dihydroinden-1-one;(3E)-6-methyl-3-[(4-nitrophenyl)methoxyimino]-1,2-dihydroinden-5-ol;O-[(4-nitrophenyl)methyl]hydroxylamine;hydrochloride

6-hydroxy-5-methyl-2,3-dihydroinden-1-one;(3E)-6-methyl-3-[(4-nitrophenyl)methoxyimino]-1,2-dihydroinden-5-ol;O-[(4-nitrophenyl)methyl]hydroxylamine;hydrochloride (PubChem CID 172971331) has the molecular formula C34H35ClN4O9 and a molecular weight of 679.13 g/mol. Its IUPAC name is 6-hydroxy-5-methyl-2,3-dihydroinden-1-one;(3E)-6-methyl-3-[(4-nitrophenyl)methoxyimino]-1,2-dihydroinden-5-ol;O-[(4-nitrophenyl)methyl]hydroxylamine;hydrochloride.

Molecular Properties

Compound Name6-hydroxy-5-methyl-2,3-dihydroinden-1-one;(3E)-6-methyl-3-[(4-nitrophenyl)methoxyimino]-1,2-dihydroinden-5-ol;O-[(4-nitrophenyl)methyl]hydroxylamine;hydrochloride
PubChem CID172971331
Molecular FormulaC34H35ClN4O9
Molecular Weight679.13 g/mol
Exact Mass678.21
IUPAC Name6-hydroxy-5-methyl-2,3-dihydroinden-1-one;(3E)-6-methyl-3-[(4-nitrophenyl)methoxyimino]-1,2-dihydroinden-5-ol;O-[(4-nitrophenyl)methyl]hydroxylamine;hydrochloride
SMILESCc1cc2c(cc1O)/C(=N/OCc1ccc([N+](=O)[O-])cc1)CC2.Cc1cc2c(cc1O)C(=O)CC2.Cl.NOCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H16N2O4.C10H10O2.C7H8N2O3.ClH/c1-11-8-13-4-7-16(15(13)9-17(11)20)18-23-10-12-2-5-14(6-3-12)19(21)22;1-6-4-7-2-3-9(11)8(7)5-10(6)12;8-12-5-6-1-3-7(4-2-6)9(10)11;/h2-3,5-6,8-9,20H,4,7,10H2,1H3;4-5,12H,2-3H2,1H3;1-4H,5,8H2;1H/b18-16+;;;
InChIKeyVGCOYFIXJOYFCP-OFBWAKGQSA-N
XLogP6.71
TPSA200.65 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500679.13
LogP ≤ 56.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

(E)-5,6-dimethoxy-N-[(4-nitrophenyl)methoxy]-2,3-dihydroinden-1-imine
CID 87138614
5-[C-ethyl-N-[(4-nitrophenyl)methoxy]carbonimidoyl]-2-methylphenol
CID 159478248
4,5,10,11,16,17,22,23-octamethyl-28-[(4-nitrophenyl)methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaene-25,26,27-triol
CID 15645368
2-[(4-nitrophenyl)methoxy]guanidine
CID 23036888
1-(1,3-benzodioxol-5-yl)ethanone;(E)-1-(1,3-benzodioxol-5-yl)-N-[(4-nitrophenyl)methoxy]ethanimine;O-[(4-nitrophenyl)methyl]hydroxylamine;hydrochloride
CID 172972387
(4-nitrophenyl)methyl 2-hydroxy-4-nitrobenzoate
CID 3091025
4-[(4-nitrophenyl)methoxy]benzene-1,3-diol
CID 139941851
5-[(3-nitrophenyl)methoxy]-2,3-dihydroinden-1-one
CID 104982102
3-[(4-nitrophenyl)methoxy]benzene-1,2-diol
CID 139940676
O-[(3,5-dinitrophenyl)methyl]hydroxylamine
CID 5191653
5-[(3-methyl-5-nitro-2-pyridinyl)oxy]-2,3-dihydroinden-1-one
CID 133486350
carbonotrithioic acid;(4-nitrophenyl)methyl hydrogen carbonate
CID 174801367

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-methyl-2,3-dihydroinden-1-one;(3E)-6-methyl-3-[(4-nitrophenyl)methoxyimino]-1,2-dihydroinden-5-ol;O-[(4-nitrophenyl)methyl]hydroxylamine;hydrochloride?
The IUPAC name of 6-hydroxy-5-methyl-2,3-dihydroinden-1-one;(3E)-6-methyl-3-[(4-nitrophenyl)methoxyimino]-1,2-dihydroinden-5-ol;O-[(4-nitrophenyl)methyl]hydroxylamine;hydrochloride (CID 172971331) is 6-hydroxy-5-methyl-2,3-dihydroinden-1-one;(3E)-6-methyl-3-[(4-nitrophenyl)methoxyimino]-1,2-dihydroinden-5-ol;O-[(4-nitrophenyl)methyl]hydroxylamine;hydrochloride.
What is the SMILES notation for 6-hydroxy-5-methyl-2,3-dihydroinden-1-one;(3E)-6-methyl-3-[(4-nitrophenyl)methoxyimino]-1,2-dihydroinden-5-ol;O-[(4-nitrophenyl)methyl]hydroxylamine;hydrochloride?
The canonical SMILES for 6-hydroxy-5-methyl-2,3-dihydroinden-1-one;(3E)-6-methyl-3-[(4-nitrophenyl)methoxyimino]-1,2-dihydroinden-5-ol;O-[(4-nitrophenyl)methyl]hydroxylamine;hydrochloride is Cc1cc2c(cc1O)/C(=N/OCc1ccc([N+](=O)[O-])cc1)CC2.Cc1cc2c(cc1O)C(=O)CC2.Cl.NOCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 6-hydroxy-5-methyl-2,3-dihydroinden-1-one;(3E)-6-methyl-3-[(4-nitrophenyl)methoxyimino]-1,2-dihydroinden-5-ol;O-[(4-nitrophenyl)methyl]hydroxylamine;hydrochloride?
The InChIKey is VGCOYFIXJOYFCP-OFBWAKGQSA-N. The full InChI is InChI=1S/C17H16N2O4.C10H10O2.C7H8N2O3.ClH/c1-11-8-13-4-7-16(15(13)9-17(11)20)18-23-10-12-2-5-14(6-3-12)19(21)22;1-6-4-7-2-3-9(11)8(7)5-10(6)12;8-12-5-6-1-3-7(4-2-6)9(10)11;/h2-3,5-6,8-9,20H,4,7,10H2,1H3;4-5,12H,2-3H2,1H3;1-4H,5,8H2;1H/b18-16+;;;.
What are the key properties of 6-hydroxy-5-methyl-2,3-dihydroinden-1-one;(3E)-6-methyl-3-[(4-nitrophenyl)methoxyimino]-1,2-dihydroinden-5-ol;O-[(4-nitrophenyl)methyl]hydroxylamine;hydrochloride?
6-hydroxy-5-methyl-2,3-dihydroinden-1-one;(3E)-6-methyl-3-[(4-nitrophenyl)methoxyimino]-1,2-dihydroinden-5-ol;O-[(4-nitrophenyl)methyl]hydroxylamine;hydrochloride has a molecular weight of 679.13 g/mol, XLogP of 6.71, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-methyl-2,3-dihydroinden-1-one;(3E)-6-methyl-3-[(4-nitrophenyl)methoxyimino]-1,2-dihydroinden-5-ol;O-[(4-nitrophenyl)methyl]hydroxylamine;hydrochloride is sourced from PubChem (CID 172971331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).