methyl (2S)-2-[(4-nitrophenyl)methylideneamino]propanoate

C11H12N2O4 — CID 102018768

IUPACmethyl (2S)-2-[(4-nitrophenyl)methylideneamino]propanoate
SMILESCOC(=O)[C@H](C)/N=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H12N2O4/c1-8(11(14)17-2)12-7-9-3-5-10(6-4-9)13(15)16/h3-8H,1-2H3/b12-7+/t8-/m0/s1
InChIKeyVHBPVMYLHJZMTE-OTIXFSKASA-N
MW236.23 g/mol
LogP1.58
Rot. Bonds4

About methyl (2S)-2-[(4-nitrophenyl)methylideneamino]propanoate

methyl (2S)-2-[(4-nitrophenyl)methylideneamino]propanoate (PubChem CID 102018768) has the molecular formula C11H12N2O4 and a molecular weight of 236.23 g/mol. Its IUPAC name is methyl (2S)-2-[(4-nitrophenyl)methylideneamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4-nitrophenyl)methylideneamino]propanoate
PubChem CID102018768
Molecular FormulaC11H12N2O4
Molecular Weight236.23 g/mol
Exact Mass236.08
IUPAC Namemethyl (2S)-2-[(4-nitrophenyl)methylideneamino]propanoate
SMILESCOC(=O)[C@H](C)/N=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H12N2O4/c1-8(11(14)17-2)12-7-9-3-5-10(6-4-9)13(15)16/h3-8H,1-2H3/b12-7+/t8-/m0/s1
InChIKeyVHBPVMYLHJZMTE-OTIXFSKASA-N
XLogP1.58
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-[(4-methoxyphenyl)methylideneamino]propanoate
CID 13240768
methyl (2R)-2-(benzylideneamino)-3-(4-nitrophenyl)sulfanylpropanoate
CID 22820340
methyl N-[(Z)-(4-nitrophenyl)methylideneamino]carbamate
CID 5417428
methyl N-[(4-nitrophenyl)methylideneamino]carbamate
CID 909440
methyl N-[(E)-(4-nitrophenyl)methylideneamino]carbamate
CID 6898768
dimethyl 2-(4-nitrophenyl)propanedioate
CID 2764303
dimethyl 2-[1-(4-nitrophenyl)ethyl]propanedioate
CID 19027104
methyl 2-(4-bromophenyl)-2-[(S)-[(E)-(4-nitrophenyl)methylideneamino]sulfinyl]acetate
CID 134998716
ethyl N-[(E)-(4-nitrophenyl)methylideneamino]carbamate
CID 6899031
N,N'-bis[(Z)-(4-nitrophenyl)methylideneamino]oxamide
CID 6163815
methyl 4-[[(4-nitrophenyl)hydrazinylidene]methyl]benzoate
CID 74861828
dimethyl 2-(4-nitroanilino)propanedioate
CID 71335725

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4-nitrophenyl)methylideneamino]propanoate?
The IUPAC name of methyl (2S)-2-[(4-nitrophenyl)methylideneamino]propanoate (CID 102018768) is methyl (2S)-2-[(4-nitrophenyl)methylideneamino]propanoate.
What is the SMILES notation for methyl (2S)-2-[(4-nitrophenyl)methylideneamino]propanoate?
The canonical SMILES for methyl (2S)-2-[(4-nitrophenyl)methylideneamino]propanoate is COC(=O)[C@H](C)/N=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl (2S)-2-[(4-nitrophenyl)methylideneamino]propanoate?
The InChIKey is VHBPVMYLHJZMTE-OTIXFSKASA-N. The full InChI is InChI=1S/C11H12N2O4/c1-8(11(14)17-2)12-7-9-3-5-10(6-4-9)13(15)16/h3-8H,1-2H3/b12-7+/t8-/m0/s1.
What are the key properties of methyl (2S)-2-[(4-nitrophenyl)methylideneamino]propanoate?
methyl (2S)-2-[(4-nitrophenyl)methylideneamino]propanoate has a molecular weight of 236.23 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(4-nitrophenyl)methylideneamino]propanoate is sourced from PubChem (CID 102018768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).