hydroxylamine;methyl 4-[(E)-N'-hydroxycarbamimidoyl]-2-methylbenzoate;methyl 4-isocyano-2-methylbenzoate

C20H24N4O6 — CID 172959722

IUPAChydroxylamine;methyl 4-[(E)-N'-hydroxycarbamimidoyl]-2-methylbenzoate;methyl 4-isocyano-2-methylbenzoate
SMILESCOC(=O)c1ccc(/C(N)=N\O)cc1C.NO.[C-]#[N+]c1ccc(C(=O)OC)c(C)c1
InChIInChI=1S/C10H12N2O3.C10H9NO2.H3NO/c1-6-5-7(9(11)12-14)3-4-8(6)10(13)15-2;1-7-6-8(11-2)4-5-9(7)10(12)13-3;1-2/h3-5,14H,1-2H3,(H2,11,12);4-6H,1,3H3;2H,1H2
InChIKeyGTKGFKALABGSMK-UHFFFAOYSA-N
MW416.43 g/mol
LogP2.54
Rot. Bonds3

About hydroxylamine;methyl 4-[(E)-N'-hydroxycarbamimidoyl]-2-methylbenzoate;methyl 4-isocyano-2-methylbenzoate

hydroxylamine;methyl 4-[(E)-N'-hydroxycarbamimidoyl]-2-methylbenzoate;methyl 4-isocyano-2-methylbenzoate (PubChem CID 172959722) has the molecular formula C20H24N4O6 and a molecular weight of 416.43 g/mol. Its IUPAC name is hydroxylamine;methyl 4-[(E)-N'-hydroxycarbamimidoyl]-2-methylbenzoate;methyl 4-isocyano-2-methylbenzoate.

Molecular Properties

Compound Namehydroxylamine;methyl 4-[(E)-N'-hydroxycarbamimidoyl]-2-methylbenzoate;methyl 4-isocyano-2-methylbenzoate
PubChem CID172959722
Molecular FormulaC20H24N4O6
Molecular Weight416.43 g/mol
Exact Mass416.17
IUPAC Namehydroxylamine;methyl 4-[(E)-N'-hydroxycarbamimidoyl]-2-methylbenzoate;methyl 4-isocyano-2-methylbenzoate
SMILESCOC(=O)c1ccc(/C(N)=N\O)cc1C.NO.[C-]#[N+]c1ccc(C(=O)OC)c(C)c1
InChIInChI=1S/C10H12N2O3.C10H9NO2.H3NO/c1-6-5-7(9(11)12-14)3-4-8(6)10(13)15-2;1-7-6-8(11-2)4-5-9(7)10(12)13-3;1-2/h3-5,14H,1-2H3,(H2,11,12);4-6H,1,3H3;2H,1H2
InChIKeyGTKGFKALABGSMK-UHFFFAOYSA-N
XLogP2.54
TPSA161.82 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 52.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

hydroxylamine;methyl 2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]benzoate;methyl 2-fluoro-4-isocyanobenzoate
CID 172956734
ethyl 4-(N'-hydroxycarbamimidoyl)-2-methylbenzoate
CID 86637356
4-(N'-hydroxycarbamimidoyl)-2-methylbenzoic acid
CID 173379142
methyl 4-(N'-hydroxycarbamimidoyl)benzoate
CID 6815810
dimethyl 2-methylbenzene-1,4-dicarboxylate;ethane
CID 143252882
ethane;methyl 3-[(Z)-N'-hydroxycarbamimidoyl]benzoate
CID 143509300
methyl 4-carbonochloridoyl-2-methylbenzoate
CID 141487555
methyl 4-(hydrazinecarbonyl)-2-methylbenzoate
CID 162059999
methyl 3-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]benzoate
CID 121432519
methyl 4-cyano-2-methoxybenzoate;methyl 4-(N'-hydroxycarbamimidoyl)-2-methoxybenzoate
CID 160553663
methyl 4-(1-ethoxyethenyl)-2-methylbenzoate
CID 126751882
hydroxylamine;N'-hydroxy-4-methylbenzenecarboximidamide;1-isocyano-4-(trifluoromethoxy)benzene;hydrochloride
CID 159004753

Frequently Asked Questions

What is the IUPAC name of hydroxylamine;methyl 4-[(E)-N'-hydroxycarbamimidoyl]-2-methylbenzoate;methyl 4-isocyano-2-methylbenzoate?
The IUPAC name of hydroxylamine;methyl 4-[(E)-N'-hydroxycarbamimidoyl]-2-methylbenzoate;methyl 4-isocyano-2-methylbenzoate (CID 172959722) is hydroxylamine;methyl 4-[(E)-N'-hydroxycarbamimidoyl]-2-methylbenzoate;methyl 4-isocyano-2-methylbenzoate.
What is the SMILES notation for hydroxylamine;methyl 4-[(E)-N'-hydroxycarbamimidoyl]-2-methylbenzoate;methyl 4-isocyano-2-methylbenzoate?
The canonical SMILES for hydroxylamine;methyl 4-[(E)-N'-hydroxycarbamimidoyl]-2-methylbenzoate;methyl 4-isocyano-2-methylbenzoate is COC(=O)c1ccc(/C(N)=N\O)cc1C.NO.[C-]#[N+]c1ccc(C(=O)OC)c(C)c1.
What is the InChIKey of hydroxylamine;methyl 4-[(E)-N'-hydroxycarbamimidoyl]-2-methylbenzoate;methyl 4-isocyano-2-methylbenzoate?
The InChIKey is GTKGFKALABGSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O3.C10H9NO2.H3NO/c1-6-5-7(9(11)12-14)3-4-8(6)10(13)15-2;1-7-6-8(11-2)4-5-9(7)10(12)13-3;1-2/h3-5,14H,1-2H3,(H2,11,12);4-6H,1,3H3;2H,1H2.
What are the key properties of hydroxylamine;methyl 4-[(E)-N'-hydroxycarbamimidoyl]-2-methylbenzoate;methyl 4-isocyano-2-methylbenzoate?
hydroxylamine;methyl 4-[(E)-N'-hydroxycarbamimidoyl]-2-methylbenzoate;methyl 4-isocyano-2-methylbenzoate has a molecular weight of 416.43 g/mol, XLogP of 2.54, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxylamine;methyl 4-[(E)-N'-hydroxycarbamimidoyl]-2-methylbenzoate;methyl 4-isocyano-2-methylbenzoate is sourced from PubChem (CID 172959722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).