methyl 4-[methyl(nitroso)amino]benzoate

C9H10N2O3 — CID 72697074

IUPACmethyl 4-[methyl(nitroso)amino]benzoate
SMILESCOC(=O)c1ccc(N(C)N=O)cc1
InChIInChI=1S/C9H10N2O3/c1-11(10-13)8-5-3-7(4-6-8)9(12)14-2/h3-6H,1-2H3
InChIKeyYNHJHRONDDXSSA-UHFFFAOYSA-N
MW194.19 g/mol
LogP1.59
Rot. Bonds3

About methyl 4-[methyl(nitroso)amino]benzoate

methyl 4-[methyl(nitroso)amino]benzoate (PubChem CID 72697074) has the molecular formula C9H10N2O3 and a molecular weight of 194.19 g/mol. Its IUPAC name is methyl 4-[methyl(nitroso)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[methyl(nitroso)amino]benzoate
PubChem CID72697074
Molecular FormulaC9H10N2O3
Molecular Weight194.19 g/mol
Exact Mass194.07
IUPAC Namemethyl 4-[methyl(nitroso)amino]benzoate
SMILESCOC(=O)c1ccc(N(C)N=O)cc1
InChIInChI=1S/C9H10N2O3/c1-11(10-13)8-5-3-7(4-6-8)9(12)14-2/h3-6H,1-2H3
InChIKeyYNHJHRONDDXSSA-UHFFFAOYSA-N
XLogP1.59
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(4-methoxycarbonyl-N-methylanilino)benzoate
CID 11335546
methyl 4-(4-methoxycarbonyl-N-(4-methoxycarbonylphenyl)anilino)benzoate
CID 143837659
methyl 4-(N-(4-methoxycarbonylphenyl)-4-methylanilino)benzoate
CID 102198007
1-methoxycarbonyl-4-[methyl(sulfinato)amino]benzene
CID 174542408
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
methyl 4-[methyl(2-methylprop-2-enoyl)amino]benzoate
CID 25138779
CID 159177716
CID 159177716
methyl 4-[bis(2-hydroxyethyl)amino]benzoate
CID 14650314
methyl 4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)benzoate
CID 134274011
methyl 4-[hydroxy(methylsulfonyl)amino]benzoate
CID 102454527
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676

Frequently Asked Questions

What is the IUPAC name of methyl 4-[methyl(nitroso)amino]benzoate?
The IUPAC name of methyl 4-[methyl(nitroso)amino]benzoate (CID 72697074) is methyl 4-[methyl(nitroso)amino]benzoate.
What is the SMILES notation for methyl 4-[methyl(nitroso)amino]benzoate?
The canonical SMILES for methyl 4-[methyl(nitroso)amino]benzoate is COC(=O)c1ccc(N(C)N=O)cc1.
What is the InChIKey of methyl 4-[methyl(nitroso)amino]benzoate?
The InChIKey is YNHJHRONDDXSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O3/c1-11(10-13)8-5-3-7(4-6-8)9(12)14-2/h3-6H,1-2H3.
What are the key properties of methyl 4-[methyl(nitroso)amino]benzoate?
methyl 4-[methyl(nitroso)amino]benzoate has a molecular weight of 194.19 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[methyl(nitroso)amino]benzoate is sourced from PubChem (CID 72697074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).