N-[[3-bromo-2-(cyclopropylmethoxy)phenyl]methyl]hydroxylamine;N-[[3-bromo-2-(cyclopropylmethoxy)phenyl]methyl]-2-methoxy-2-oxoethanimine oxide;methane;methyl 2-oxoacetate

C30H42Br2N2O9 — CID 162057313

IUPACN-[[3-bromo-2-(cyclopropylmethoxy)phenyl]methyl]hydroxylamine;N-[[3-bromo-2-(cyclopropylmethoxy)phenyl]methyl]-2-methoxy-2-oxoethanimine oxide;methane;methyl 2-oxoacetate
SMILESC.C.COC(=O)/C=[N+](\[O-])Cc1cccc(Br)c1OCC1CC1.COC(=O)C=O.ONCc1cccc(Br)c1OCC1CC1
InChIInChI=1S/C14H16BrNO4.C11H14BrNO2.C3H4O3.2CH4/c1-19-13(17)8-16(18)7-11-3-2-4-12(15)14(11)20-9-10-5-6-10;12-10-3-1-2-9(6-13-14)11(10)15-7-8-4-5-8;1-6-3(5)2-4;;/h2-4,8,10H,5-7,9H2,1H3;1-3,8,13-14H,4-7H2;2H,1H3;2*1H4/b16-8-;;;;
InChIKeyYZIXCVGYHHEUSC-REDKLHAWSA-N
MW734.48 g/mol
LogP5.84
Rot. Bonds12

About N-[[3-bromo-2-(cyclopropylmethoxy)phenyl]methyl]hydroxylamine;N-[[3-bromo-2-(cyclopropylmethoxy)phenyl]methyl]-2-methoxy-2-oxoethanimine oxide;methane;methyl 2-oxoacetate

N-[[3-bromo-2-(cyclopropylmethoxy)phenyl]methyl]hydroxylamine;N-[[3-bromo-2-(cyclopropylmethoxy)phenyl]methyl]-2-methoxy-2-oxoethanimine oxide;methane;methyl 2-oxoacetate (PubChem CID 162057313) has the molecular formula C30H42Br2N2O9 and a molecular weight of 734.48 g/mol. Its IUPAC name is N-[[3-bromo-2-(cyclopropylmethoxy)phenyl]methyl]hydroxylamine;N-[[3-bromo-2-(cyclopropylmethoxy)phenyl]methyl]-2-methoxy-2-oxoethanimine oxide;methane;methyl 2-oxoacetate.

Molecular Properties

Compound NameN-[[3-bromo-2-(cyclopropylmethoxy)phenyl]methyl]hydroxylamine;N-[[3-bromo-2-(cyclopropylmethoxy)phenyl]methyl]-2-methoxy-2-oxoethanimine oxide;methane;methyl 2-oxoacetate
PubChem CID162057313
Molecular FormulaC30H42Br2N2O9
Molecular Weight734.48 g/mol
Exact Mass732.13
IUPAC NameN-[[3-bromo-2-(cyclopropylmethoxy)phenyl]methyl]hydroxylamine;N-[[3-bromo-2-(cyclopropylmethoxy)phenyl]methyl]-2-methoxy-2-oxoethanimine oxide;methane;methyl 2-oxoacetate
SMILESC.C.COC(=O)/C=[N+](\[O-])Cc1cccc(Br)c1OCC1CC1.COC(=O)C=O.ONCc1cccc(Br)c1OCC1CC1
InChIInChI=1S/C14H16BrNO4.C11H14BrNO2.C3H4O3.2CH4/c1-19-13(17)8-16(18)7-11-3-2-4-12(15)14(11)20-9-10-5-6-10;12-10-3-1-2-9(6-13-14)11(10)15-7-8-4-5-8;1-6-3(5)2-4;;/h2-4,8,10H,5-7,9H2,1H3;1-3,8,13-14H,4-7H2;2H,1H3;2*1H4/b16-8-;;;;
InChIKeyYZIXCVGYHHEUSC-REDKLHAWSA-N
XLogP5.84
TPSA146.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.48
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-2-(cyclopropylmethoxy)phenyl]methyl]hydroxylamine;N-[[3-bromo-2-(cyclopropylmethoxy)phenyl]methyl]-2-methoxy-2-oxoethanimine oxide;methane;methyl 2-oxoacetate?
The IUPAC name of N-[[3-bromo-2-(cyclopropylmethoxy)phenyl]methyl]hydroxylamine;N-[[3-bromo-2-(cyclopropylmethoxy)phenyl]methyl]-2-methoxy-2-oxoethanimine oxide;methane;methyl 2-oxoacetate (CID 162057313) is N-[[3-bromo-2-(cyclopropylmethoxy)phenyl]methyl]hydroxylamine;N-[[3-bromo-2-(cyclopropylmethoxy)phenyl]methyl]-2-methoxy-2-oxoethanimine oxide;methane;methyl 2-oxoacetate.
What is the SMILES notation for N-[[3-bromo-2-(cyclopropylmethoxy)phenyl]methyl]hydroxylamine;N-[[3-bromo-2-(cyclopropylmethoxy)phenyl]methyl]-2-methoxy-2-oxoethanimine oxide;methane;methyl 2-oxoacetate?
The canonical SMILES for N-[[3-bromo-2-(cyclopropylmethoxy)phenyl]methyl]hydroxylamine;N-[[3-bromo-2-(cyclopropylmethoxy)phenyl]methyl]-2-methoxy-2-oxoethanimine oxide;methane;methyl 2-oxoacetate is C.C.COC(=O)/C=[N+](\[O-])Cc1cccc(Br)c1OCC1CC1.COC(=O)C=O.ONCc1cccc(Br)c1OCC1CC1.
What is the InChIKey of N-[[3-bromo-2-(cyclopropylmethoxy)phenyl]methyl]hydroxylamine;N-[[3-bromo-2-(cyclopropylmethoxy)phenyl]methyl]-2-methoxy-2-oxoethanimine oxide;methane;methyl 2-oxoacetate?
The InChIKey is YZIXCVGYHHEUSC-REDKLHAWSA-N. The full InChI is InChI=1S/C14H16BrNO4.C11H14BrNO2.C3H4O3.2CH4/c1-19-13(17)8-16(18)7-11-3-2-4-12(15)14(11)20-9-10-5-6-10;12-10-3-1-2-9(6-13-14)11(10)15-7-8-4-5-8;1-6-3(5)2-4;;/h2-4,8,10H,5-7,9H2,1H3;1-3,8,13-14H,4-7H2;2H,1H3;2*1H4/b16-8-;;;;.
What are the key properties of N-[[3-bromo-2-(cyclopropylmethoxy)phenyl]methyl]hydroxylamine;N-[[3-bromo-2-(cyclopropylmethoxy)phenyl]methyl]-2-methoxy-2-oxoethanimine oxide;methane;methyl 2-oxoacetate?
N-[[3-bromo-2-(cyclopropylmethoxy)phenyl]methyl]hydroxylamine;N-[[3-bromo-2-(cyclopropylmethoxy)phenyl]methyl]-2-methoxy-2-oxoethanimine oxide;methane;methyl 2-oxoacetate has a molecular weight of 734.48 g/mol, XLogP of 5.84, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-2-(cyclopropylmethoxy)phenyl]methyl]hydroxylamine;N-[[3-bromo-2-(cyclopropylmethoxy)phenyl]methyl]-2-methoxy-2-oxoethanimine oxide;methane;methyl 2-oxoacetate is sourced from PubChem (CID 162057313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).