methyl 2-[4-[(carbamoylhydrazinylidene)methyl]-2-methoxy-5-nitrophenoxy]acetate

C12H14N4O7 — CID 168533162

IUPACmethyl 2-[4-[(carbamoylhydrazinylidene)methyl]-2-methoxy-5-nitrophenoxy]acetate
SMILESCOC(=O)COc1cc([N+](=O)[O-])c(C=NNC(N)=O)cc1OC
InChIInChI=1S/C12H14N4O7/c1-21-9-3-7(5-14-15-12(13)18)8(16(19)20)4-10(9)23-6-11(17)22-2/h3-5H,6H2,1-2H3,(H3,13,15,18)
InChIKeyWVIZAETZMQYVJY-UHFFFAOYSA-N
MW326.27 g/mol
LogP0.16
Rot. Bonds7

About methyl 2-[4-[(carbamoylhydrazinylidene)methyl]-2-methoxy-5-nitrophenoxy]acetate

methyl 2-[4-[(carbamoylhydrazinylidene)methyl]-2-methoxy-5-nitrophenoxy]acetate (PubChem CID 168533162) has the molecular formula C12H14N4O7 and a molecular weight of 326.27 g/mol. Its IUPAC name is methyl 2-[4-[(carbamoylhydrazinylidene)methyl]-2-methoxy-5-nitrophenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(carbamoylhydrazinylidene)methyl]-2-methoxy-5-nitrophenoxy]acetate
PubChem CID168533162
Molecular FormulaC12H14N4O7
Molecular Weight326.27 g/mol
Exact Mass326.09
IUPAC Namemethyl 2-[4-[(carbamoylhydrazinylidene)methyl]-2-methoxy-5-nitrophenoxy]acetate
SMILESCOC(=O)COc1cc([N+](=O)[O-])c(C=NNC(N)=O)cc1OC
InChIInChI=1S/C12H14N4O7/c1-21-9-3-7(5-14-15-12(13)18)8(16(19)20)4-10(9)23-6-11(17)22-2/h3-5H,6H2,1-2H3,(H3,13,15,18)
InChIKeyWVIZAETZMQYVJY-UHFFFAOYSA-N
XLogP0.16
TPSA155.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.27
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-[5-methoxy-4-(2-methoxy-2-oxoethoxy)-2-nitrophenyl]prop-2-enoate
CID 26435268
N-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-2-(2,5-dimethylphenoxy)acetamide
CID 9315979
2-[4-[(carbamoylhydrazinylidene)methyl]-5-chloro-2-methoxyphenoxy]acetamide
CID 168533326
N-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-2-(4-methylphenyl)acetamide
CID 126371292
N-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-4-nitrobenzamide
CID 3623304
N-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-4-methoxybenzamide
CID 4631028
N-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-4-methoxybenzamide
CID 6169330
N-[(E)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126249967
[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]urea
CID 71670048
[(Z)-(4,5-dimethoxy-2-methylphenyl)methylideneamino]urea
CID 124643941
N-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-2-methylbenzamide
CID 5370784
N-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-3-iodobenzamide
CID 4042622

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(carbamoylhydrazinylidene)methyl]-2-methoxy-5-nitrophenoxy]acetate?
The IUPAC name of methyl 2-[4-[(carbamoylhydrazinylidene)methyl]-2-methoxy-5-nitrophenoxy]acetate (CID 168533162) is methyl 2-[4-[(carbamoylhydrazinylidene)methyl]-2-methoxy-5-nitrophenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[(carbamoylhydrazinylidene)methyl]-2-methoxy-5-nitrophenoxy]acetate?
The canonical SMILES for methyl 2-[4-[(carbamoylhydrazinylidene)methyl]-2-methoxy-5-nitrophenoxy]acetate is COC(=O)COc1cc([N+](=O)[O-])c(C=NNC(N)=O)cc1OC.
What is the InChIKey of methyl 2-[4-[(carbamoylhydrazinylidene)methyl]-2-methoxy-5-nitrophenoxy]acetate?
The InChIKey is WVIZAETZMQYVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O7/c1-21-9-3-7(5-14-15-12(13)18)8(16(19)20)4-10(9)23-6-11(17)22-2/h3-5H,6H2,1-2H3,(H3,13,15,18).
What are the key properties of methyl 2-[4-[(carbamoylhydrazinylidene)methyl]-2-methoxy-5-nitrophenoxy]acetate?
methyl 2-[4-[(carbamoylhydrazinylidene)methyl]-2-methoxy-5-nitrophenoxy]acetate has a molecular weight of 326.27 g/mol, XLogP of 0.16, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(carbamoylhydrazinylidene)methyl]-2-methoxy-5-nitrophenoxy]acetate is sourced from PubChem (CID 168533162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).