methyl 5-(hydroxyamino)-2-nitrosobenzoate

C8H8N2O4 — CID 165159917

IUPACmethyl 5-(hydroxyamino)-2-nitrosobenzoate
SMILESCOC(=O)c1cc(NO)ccc1N=O
InChIInChI=1S/C8H8N2O4/c1-14-8(11)6-4-5(9-12)2-3-7(6)10-13/h2-4,9,12H,1H3
InChIKeyYEPUDHRWDPHDCA-UHFFFAOYSA-N
MW196.16 g/mol
LogP1.67
Rot. Bonds3

About methyl 5-(hydroxyamino)-2-nitrosobenzoate

methyl 5-(hydroxyamino)-2-nitrosobenzoate (PubChem CID 165159917) has the molecular formula C8H8N2O4 and a molecular weight of 196.16 g/mol. Its IUPAC name is methyl 5-(hydroxyamino)-2-nitrosobenzoate.

Molecular Properties

Compound Namemethyl 5-(hydroxyamino)-2-nitrosobenzoate
PubChem CID165159917
Molecular FormulaC8H8N2O4
Molecular Weight196.16 g/mol
Exact Mass196.05
IUPAC Namemethyl 5-(hydroxyamino)-2-nitrosobenzoate
SMILESCOC(=O)c1cc(NO)ccc1N=O
InChIInChI=1S/C8H8N2O4/c1-14-8(11)6-4-5(9-12)2-3-7(6)10-13/h2-4,9,12H,1H3
InChIKeyYEPUDHRWDPHDCA-UHFFFAOYSA-N
XLogP1.67
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.16
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-fluoro-2-nitrosobenzoate
CID 142433030
methyl 2,5-difluoro-4-nitrosobenzoate
CID 145120849
methyl 5-chloro-2-methyl-3-nitrosobenzoate
CID 123722314
methyl 5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalene-2-carboxylate
CID 134612633
methyl 5-fluoro-2-(4-fluoro-2-methoxycarbonyl-6-nitrosophenyl)-3-nitrosobenzoate
CID 89201211
methyl 7-nitroso-1-benzofuran-4-carboxylate
CID 142822071
methyl 5-(methylamino)-2-[(5-methyl-3-nitroso-2-pyridinyl)oxy]benzoate
CID 167495939
methyl 5-[(2-chloroacetyl)amino]-2-fluorobenzoate
CID 43346810
methyl 3-cyano-4-nitrosobenzoate
CID 144844976
methyl 2,4-diamino-3-fluoro-5-nitrosobenzoate
CID 90693301
(3-methoxycarbonyl-4-methylphenyl)carbamic acid
CID 175178489
methyl 2-fluoro-5-(pentylamino)benzoate
CID 43715336

Frequently Asked Questions

What is the IUPAC name of methyl 5-(hydroxyamino)-2-nitrosobenzoate?
The IUPAC name of methyl 5-(hydroxyamino)-2-nitrosobenzoate (CID 165159917) is methyl 5-(hydroxyamino)-2-nitrosobenzoate.
What is the SMILES notation for methyl 5-(hydroxyamino)-2-nitrosobenzoate?
The canonical SMILES for methyl 5-(hydroxyamino)-2-nitrosobenzoate is COC(=O)c1cc(NO)ccc1N=O.
What is the InChIKey of methyl 5-(hydroxyamino)-2-nitrosobenzoate?
The InChIKey is YEPUDHRWDPHDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O4/c1-14-8(11)6-4-5(9-12)2-3-7(6)10-13/h2-4,9,12H,1H3.
What are the key properties of methyl 5-(hydroxyamino)-2-nitrosobenzoate?
methyl 5-(hydroxyamino)-2-nitrosobenzoate has a molecular weight of 196.16 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(hydroxyamino)-2-nitrosobenzoate is sourced from PubChem (CID 165159917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).