[2-methoxy-5-nitro-4-(4-trimethoxysilylbutoxymethyl)anilino]methanone;rutherfordium

C16H25N2O8RfSi- — CID 89253867

IUPAC[2-methoxy-5-nitro-4-(4-trimethoxysilylbutoxymethyl)anilino]methanone;rutherfordium
SMILESCOc1cc(COCCCC[Si](OC)(OC)OC)c([N+](=O)[O-])cc1N[C-]=O.[Rf]
InChIInChI=1S/C16H25N2O8Si.Rf/c1-22-16-9-13(15(18(20)21)10-14(16)17-12-19)11-26-7-5-6-8-27(23-2,24-3)25-4;/h9-10H,5-8,11H2,1-4H3,(H,17,19);/q-1;
InChIKeySKLFWNCVLNFCNF-UHFFFAOYSA-N
MW668.47 g/mol
LogP2.26
Rot. Bonds14

About [2-methoxy-5-nitro-4-(4-trimethoxysilylbutoxymethyl)anilino]methanone;rutherfordium

[2-methoxy-5-nitro-4-(4-trimethoxysilylbutoxymethyl)anilino]methanone;rutherfordium (PubChem CID 89253867) has the molecular formula C16H25N2O8RfSi- and a molecular weight of 668.47 g/mol. Its IUPAC name is [2-methoxy-5-nitro-4-(4-trimethoxysilylbutoxymethyl)anilino]methanone;rutherfordium.

Molecular Properties

Compound Name[2-methoxy-5-nitro-4-(4-trimethoxysilylbutoxymethyl)anilino]methanone;rutherfordium
PubChem CID89253867
Molecular FormulaC16H25N2O8RfSi-
Molecular Weight668.47 g/mol
Exact Mass668.26
IUPAC Name[2-methoxy-5-nitro-4-(4-trimethoxysilylbutoxymethyl)anilino]methanone;rutherfordium
SMILESCOc1cc(COCCCC[Si](OC)(OC)OC)c([N+](=O)[O-])cc1N[C-]=O.[Rf]
InChIInChI=1S/C16H25N2O8Si.Rf/c1-22-16-9-13(15(18(20)21)10-14(16)17-12-19)11-26-7-5-6-8-27(23-2,24-3)25-4;/h9-10H,5-8,11H2,1-4H3,(H,17,19);/q-1;
InChIKeySKLFWNCVLNFCNF-UHFFFAOYSA-N
XLogP2.26
TPSA118.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.47
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-2-methoxy-5-nitro-4-(4-trimethoxysilylbutoxymethyl)aniline;rutherfordium
CID 89253894
N-ethyl-2-methoxy-5-nitro-4-(4-trimethoxysilylbutoxymethyl)aniline
CID 58722749
4-[(3,4-dimethoxy-2-nitrophenyl)methoxy]butyl-trimethoxysilane
CID 89253844
4-[(4-ethoxy-2,3-dimethoxy-6-nitrophenyl)methoxy]butyl-trimethoxysilane
CID 58722747
4-[(4-methanidyloxy-3-methoxy-2-nitrophenyl)methoxy]butyl-trimethoxysilane;rutherfordium
CID 89253843
4-[(5-methoxy-2-nitro-4-propoxyphenyl)methoxy]butane-1-thiol
CID 89253882
sodium (4,5-dimethoxy-2-nitrophenyl)methoxymethanone
CID 155726894
methyl (2S)-2-amino-3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]propanoate
CID 135564323
3-[(5-fluoro-2-nitrophenyl)methoxy]propan-1-amine
CID 62344042
(4,5-dimethoxy-2-nitrophenyl)methyl methyl carbonate
CID 163219715
1-fluoro-5-methoxy-4-nitro-2-(propoxymethyl)benzene
CID 155692114
(5-methoxy-2-nitro-4-pentoxyphenyl)methanamine
CID 43311550

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-nitro-4-(4-trimethoxysilylbutoxymethyl)anilino]methanone;rutherfordium?
The IUPAC name of [2-methoxy-5-nitro-4-(4-trimethoxysilylbutoxymethyl)anilino]methanone;rutherfordium (CID 89253867) is [2-methoxy-5-nitro-4-(4-trimethoxysilylbutoxymethyl)anilino]methanone;rutherfordium.
What is the SMILES notation for [2-methoxy-5-nitro-4-(4-trimethoxysilylbutoxymethyl)anilino]methanone;rutherfordium?
The canonical SMILES for [2-methoxy-5-nitro-4-(4-trimethoxysilylbutoxymethyl)anilino]methanone;rutherfordium is COc1cc(COCCCC[Si](OC)(OC)OC)c([N+](=O)[O-])cc1N[C-]=O.[Rf].
What is the InChIKey of [2-methoxy-5-nitro-4-(4-trimethoxysilylbutoxymethyl)anilino]methanone;rutherfordium?
The InChIKey is SKLFWNCVLNFCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N2O8Si.Rf/c1-22-16-9-13(15(18(20)21)10-14(16)17-12-19)11-26-7-5-6-8-27(23-2,24-3)25-4;/h9-10H,5-8,11H2,1-4H3,(H,17,19);/q-1;.
What are the key properties of [2-methoxy-5-nitro-4-(4-trimethoxysilylbutoxymethyl)anilino]methanone;rutherfordium?
[2-methoxy-5-nitro-4-(4-trimethoxysilylbutoxymethyl)anilino]methanone;rutherfordium has a molecular weight of 668.47 g/mol, XLogP of 2.26, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-nitro-4-(4-trimethoxysilylbutoxymethyl)anilino]methanone;rutherfordium is sourced from PubChem (CID 89253867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).