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

C14H15N3O4 — CID 82560980

IUPACmethyl 2-[2-[(4-nitrophenyl)methyl]imidazol-1-yl]propanoate
SMILESCOC(=O)C(C)n1ccnc1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H15N3O4/c1-10(14(18)21-2)16-8-7-15-13(16)9-11-3-5-12(6-4-11)17(19)20/h3-8,10H,9H2,1-2H3
InChIKeyKIPQYZSMWZEGAR-UHFFFAOYSA-N
MW289.29 g/mol
LogP2.12
Rot. Bonds5

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

methyl 2-[2-[(4-nitrophenyl)methyl]imidazol-1-yl]propanoate (PubChem CID 82560980) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is methyl 2-[2-[(4-nitrophenyl)methyl]imidazol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[2-[(4-nitrophenyl)methyl]imidazol-1-yl]propanoate
PubChem CID82560980
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Namemethyl 2-[2-[(4-nitrophenyl)methyl]imidazol-1-yl]propanoate
SMILESCOC(=O)C(C)n1ccnc1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H15N3O4/c1-10(14(18)21-2)16-8-7-15-13(16)9-11-3-5-12(6-4-11)17(19)20/h3-8,10H,9H2,1-2H3
InChIKeyKIPQYZSMWZEGAR-UHFFFAOYSA-N
XLogP2.12
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 52.12
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[2-(4-nitrophenyl)imidazol-1-yl]propanoate
CID 82561246
methyl 2-[2-[(3-aminophenyl)methyl]imidazol-1-yl]propanoate
CID 82558682
methyl 2-[2-[(3-bromo-4-chlorophenyl)methyl]imidazol-1-yl]propanoate
CID 82561110
2-[2-[(4-nitrophenyl)methyl]imidazol-1-yl]ethanamine
CID 82558035
3-[(4-nitrophenyl)methylamino]-1-propan-2-ylpyrazin-2-one
CID 62940372
methane;methyl (2S)-2-methyl-3-(4-nitrophenyl)propanoate
CID 158629845
ethane;methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate
CID 142012617
methyl (2S)-2-[(4-nitrophenyl)methyl]-3-oxobutanoate
CID 129386294
methyl (2R)-2-(methylamino)-3-(4-nitrophenyl)propanoate
CID 134856926
2-[[2-[(4-nitrophenyl)methyl]imidazol-1-yl]methyl]phenol
CID 82560037
methyl (2R)-2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 11822081
methyl (2S,4R)-4-amino-2-methyl-5-(4-nitrophenyl)pentanoate
CID 118442920

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(4-nitrophenyl)methyl]imidazol-1-yl]propanoate?
The IUPAC name of methyl 2-[2-[(4-nitrophenyl)methyl]imidazol-1-yl]propanoate (CID 82560980) is methyl 2-[2-[(4-nitrophenyl)methyl]imidazol-1-yl]propanoate.
What is the SMILES notation for methyl 2-[2-[(4-nitrophenyl)methyl]imidazol-1-yl]propanoate?
The canonical SMILES for methyl 2-[2-[(4-nitrophenyl)methyl]imidazol-1-yl]propanoate is COC(=O)C(C)n1ccnc1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 2-[2-[(4-nitrophenyl)methyl]imidazol-1-yl]propanoate?
The InChIKey is KIPQYZSMWZEGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-10(14(18)21-2)16-8-7-15-13(16)9-11-3-5-12(6-4-11)17(19)20/h3-8,10H,9H2,1-2H3.
What are the key properties of methyl 2-[2-[(4-nitrophenyl)methyl]imidazol-1-yl]propanoate?
methyl 2-[2-[(4-nitrophenyl)methyl]imidazol-1-yl]propanoate has a molecular weight of 289.29 g/mol, XLogP of 2.12, 5 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)methyl]imidazol-1-yl]propanoate is sourced from PubChem (CID 82560980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).