methyl 2-[4-[(4-nitroimidazol-1-yl)methyl]phenyl]benzoate

C18H15N3O4 — CID 45110275

IUPACmethyl 2-[4-[(4-nitroimidazol-1-yl)methyl]phenyl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc(Cn2cnc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H15N3O4/c1-25-18(22)16-5-3-2-4-15(16)14-8-6-13(7-9-14)10-20-11-17(19-12-20)21(23)24/h2-9,11-12H,10H2,1H3
InChIKeyNVSRYICNDFRJPI-UHFFFAOYSA-N
MW337.34 g/mol
LogP3.29
Rot. Bonds5

About methyl 2-[4-[(4-nitroimidazol-1-yl)methyl]phenyl]benzoate

methyl 2-[4-[(4-nitroimidazol-1-yl)methyl]phenyl]benzoate (PubChem CID 45110275) has the molecular formula C18H15N3O4 and a molecular weight of 337.34 g/mol. Its IUPAC name is methyl 2-[4-[(4-nitroimidazol-1-yl)methyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-[(4-nitroimidazol-1-yl)methyl]phenyl]benzoate
PubChem CID45110275
Molecular FormulaC18H15N3O4
Molecular Weight337.34 g/mol
Exact Mass337.11
IUPAC Namemethyl 2-[4-[(4-nitroimidazol-1-yl)methyl]phenyl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc(Cn2cnc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H15N3O4/c1-25-18(22)16-5-3-2-4-15(16)14-8-6-13(7-9-14)10-20-11-17(19-12-20)21(23)24/h2-9,11-12H,10H2,1H3
InChIKeyNVSRYICNDFRJPI-UHFFFAOYSA-N
XLogP3.29
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 53.29
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-nitroimidazol-1-yl)ethyl]benzoate
CID 154753090
N-methyl-4-[(4-nitroimidazol-1-yl)methyl]benzamide
CID 56784450
4-[(4-nitroimidazol-1-yl)methyl]benzohydrazide
CID 63578461
4-nitro-1-[[4-(trifluoromethoxy)phenyl]methyl]imidazole
CID 59103037
1-[(4-methoxy-3-nitrophenyl)methyl]-4-nitroimidazole
CID 1424792
2-chloro-5-[(4-nitroimidazol-1-yl)methyl]pyridine
CID 24696081
methyl 2-methyl-3-(4-nitroimidazol-1-yl)propanoate
CID 43538188
methyl 2-(3-nitrophenyl)benzoate
CID 11708670
[5-[(4-nitroimidazol-1-yl)methyl]-2-pyridinyl]hydrazine
CID 62246722
methyl 2-ethoxy-3-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]benzimidazole-4-carboxylate
CID 15654679
2-[4-(4-nitroimidazol-1-yl)butyl]isoindole-1,3-dione
CID 18356907
methyl 2-[(3-nitropyrazol-1-yl)methyl]benzoate
CID 82969459

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(4-nitroimidazol-1-yl)methyl]phenyl]benzoate?
The IUPAC name of methyl 2-[4-[(4-nitroimidazol-1-yl)methyl]phenyl]benzoate (CID 45110275) is methyl 2-[4-[(4-nitroimidazol-1-yl)methyl]phenyl]benzoate.
What is the SMILES notation for methyl 2-[4-[(4-nitroimidazol-1-yl)methyl]phenyl]benzoate?
The canonical SMILES for methyl 2-[4-[(4-nitroimidazol-1-yl)methyl]phenyl]benzoate is COC(=O)c1ccccc1-c1ccc(Cn2cnc([N+](=O)[O-])c2)cc1.
What is the InChIKey of methyl 2-[4-[(4-nitroimidazol-1-yl)methyl]phenyl]benzoate?
The InChIKey is NVSRYICNDFRJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4/c1-25-18(22)16-5-3-2-4-15(16)14-8-6-13(7-9-14)10-20-11-17(19-12-20)21(23)24/h2-9,11-12H,10H2,1H3.
What are the key properties of methyl 2-[4-[(4-nitroimidazol-1-yl)methyl]phenyl]benzoate?
methyl 2-[4-[(4-nitroimidazol-1-yl)methyl]phenyl]benzoate has a molecular weight of 337.34 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(4-nitroimidazol-1-yl)methyl]phenyl]benzoate is sourced from PubChem (CID 45110275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).