methyl 5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalene-2-carboxylate

C14H14N2O6 — CID 134612633

IUPACmethyl 5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalene-2-carboxylate
SMILESCOC(=O)c1cc(OC)c2c(NO)ccc(N=O)c2c1OC
InChIInChI=1S/C14H14N2O6/c1-20-10-6-7(14(17)22-3)13(21-2)12-9(16-19)5-4-8(15-18)11(10)12/h4-6,15,18H,1-3H3
InChIKeyNAWQTZHTQIZCDP-UHFFFAOYSA-N
MW306.27 g/mol
LogP2.84
Rot. Bonds5

About methyl 5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalene-2-carboxylate

methyl 5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalene-2-carboxylate (PubChem CID 134612633) has the molecular formula C14H14N2O6 and a molecular weight of 306.27 g/mol. Its IUPAC name is methyl 5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalene-2-carboxylate
PubChem CID134612633
Molecular FormulaC14H14N2O6
Molecular Weight306.27 g/mol
Exact Mass306.09
IUPAC Namemethyl 5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalene-2-carboxylate
SMILESCOC(=O)c1cc(OC)c2c(NO)ccc(N=O)c2c1OC
InChIInChI=1S/C14H14N2O6/c1-20-10-6-7(14(17)22-3)13(21-2)12-9(16-19)5-4-8(15-18)11(10)12/h4-6,15,18H,1-3H3
InChIKeyNAWQTZHTQIZCDP-UHFFFAOYSA-N
XLogP2.84
TPSA106.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.27
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

S-[1-[5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalen-2-yl]propyl] 3,4,5-trimethoxybenzenecarbothioate
CID 155545718
[(1S)-1-[5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalen-2-yl]-4-methylpent-3-enyl] propanoate
CID 118539093
methyl 5-(hydroxyamino)-2-nitrosobenzoate
CID 165159917
S-[1-[5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalen-2-yl]nonyl] thiophene-2-carbothioate
CID 155542997
methyl 5-fluoro-2-nitrosobenzoate
CID 142433030
dimethyl 2,3-dimethoxybenzene-1,4-dicarboxylate
CID 10682339
methyl 2,4-dibromo-3,5-dimethoxybenzoate
CID 165356918
methyl 1,8-dimethoxy-4-prop-2-enoxynaphthalene-2-carboxylate
CID 10924646
methyl 2-(methylamino)-5-nitrosobenzoate
CID 82254168
1,4,5,8-tetramethoxynaphthalene-2-carboxamide
CID 15362247
methyl 7-nitroso-1-benzofuran-4-carboxylate
CID 142822071
4,5-dimethoxy-2-methoxycarbonylbenzoic acid
CID 23423205

Frequently Asked Questions

What is the IUPAC name of methyl 5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalene-2-carboxylate?
The IUPAC name of methyl 5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalene-2-carboxylate (CID 134612633) is methyl 5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalene-2-carboxylate.
What is the SMILES notation for methyl 5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalene-2-carboxylate?
The canonical SMILES for methyl 5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalene-2-carboxylate is COC(=O)c1cc(OC)c2c(NO)ccc(N=O)c2c1OC.
What is the InChIKey of methyl 5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalene-2-carboxylate?
The InChIKey is NAWQTZHTQIZCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O6/c1-20-10-6-7(14(17)22-3)13(21-2)12-9(16-19)5-4-8(15-18)11(10)12/h4-6,15,18H,1-3H3.
What are the key properties of methyl 5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalene-2-carboxylate?
methyl 5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalene-2-carboxylate has a molecular weight of 306.27 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalene-2-carboxylate is sourced from PubChem (CID 134612633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).