methyl 2-[2-(4-nitrophenyl)imidazol-1-yl]propanoate

C13H13N3O4 — CID 82561246

IUPACmethyl 2-[2-(4-nitrophenyl)imidazol-1-yl]propanoate
SMILESCOC(=O)C(C)n1ccnc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H13N3O4/c1-9(13(17)20-2)15-8-7-14-12(15)10-3-5-11(6-4-10)16(18)19/h3-9H,1-2H3
InChIKeyAEJWYRLRMHFHTN-UHFFFAOYSA-N
MW275.26 g/mol
LogP2.19
Rot. Bonds4

About methyl 2-[2-(4-nitrophenyl)imidazol-1-yl]propanoate

methyl 2-[2-(4-nitrophenyl)imidazol-1-yl]propanoate (PubChem CID 82561246) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is methyl 2-[2-(4-nitrophenyl)imidazol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[2-(4-nitrophenyl)imidazol-1-yl]propanoate
PubChem CID82561246
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Namemethyl 2-[2-(4-nitrophenyl)imidazol-1-yl]propanoate
SMILESCOC(=O)C(C)n1ccnc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H13N3O4/c1-9(13(17)20-2)15-8-7-14-12(15)10-3-5-11(6-4-10)16(18)19/h3-9H,1-2H3
InChIKeyAEJWYRLRMHFHTN-UHFFFAOYSA-N
XLogP2.19
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-[(4-nitrophenyl)methyl]imidazol-1-yl]propanoate
CID 82560980
methyl 2-[2-(3-acetamidophenyl)imidazol-1-yl]propanoate
CID 82559442
methyl 2-[2-(2-fluorophenyl)imidazol-1-yl]propanoate
CID 82561191
dimethyl 2-(4-nitrophenyl)propanedioate
CID 2764303
dimethyl 2-[1-(4-nitrophenyl)ethyl]propanedioate
CID 19027104
3-[(4-nitrophenyl)methylamino]-1-propan-2-ylpyrazin-2-one
CID 62940372
N-methyl-2-[2-(6-methyl-3-pyridinyl)imidazol-1-yl]propanamide
CID 155910630
ethyl 8-(4-nitrophenyl)imidazo[1,2-a]pyridine-7-carboxylate
CID 76849694
dimethyl 2-(4-nitroanilino)propanedioate
CID 71335725
methane;methyl (2S)-2-methyl-3-(4-nitrophenyl)propanoate
CID 158629845
methyl (2R)-2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 11822081
8-(4-methoxyphenyl)-6-methyl-7-(4-nitrophenyl)pyrrolo[1,2-a]pyrazin-1-amine
CID 171535640

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-nitrophenyl)imidazol-1-yl]propanoate?
The IUPAC name of methyl 2-[2-(4-nitrophenyl)imidazol-1-yl]propanoate (CID 82561246) is methyl 2-[2-(4-nitrophenyl)imidazol-1-yl]propanoate.
What is the SMILES notation for methyl 2-[2-(4-nitrophenyl)imidazol-1-yl]propanoate?
The canonical SMILES for methyl 2-[2-(4-nitrophenyl)imidazol-1-yl]propanoate is COC(=O)C(C)n1ccnc1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 2-[2-(4-nitrophenyl)imidazol-1-yl]propanoate?
The InChIKey is AEJWYRLRMHFHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c1-9(13(17)20-2)15-8-7-14-12(15)10-3-5-11(6-4-10)16(18)19/h3-9H,1-2H3.
What are the key properties of methyl 2-[2-(4-nitrophenyl)imidazol-1-yl]propanoate?
methyl 2-[2-(4-nitrophenyl)imidazol-1-yl]propanoate has a molecular weight of 275.26 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-nitrophenyl)imidazol-1-yl]propanoate is sourced from PubChem (CID 82561246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).