methyl 4-[(1-methylimidazol-2-yl)methyl]-3-nitrobenzoate

C13H13N3O4 — CID 115512525

IUPACmethyl 4-[(1-methylimidazol-2-yl)methyl]-3-nitrobenzoate
SMILESCOC(=O)c1ccc(Cc2nccn2C)c([N+](=O)[O-])c1
InChIInChI=1S/C13H13N3O4/c1-15-6-5-14-12(15)8-9-3-4-10(13(17)20-2)7-11(9)16(18)19/h3-7H,8H2,1-2H3
InChIKeyPEJXNYOOJCOGDC-UHFFFAOYSA-N
MW275.26 g/mol
LogP1.71
Rot. Bonds4

About methyl 4-[(1-methylimidazol-2-yl)methyl]-3-nitrobenzoate

methyl 4-[(1-methylimidazol-2-yl)methyl]-3-nitrobenzoate (PubChem CID 115512525) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is methyl 4-[(1-methylimidazol-2-yl)methyl]-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-[(1-methylimidazol-2-yl)methyl]-3-nitrobenzoate
PubChem CID115512525
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Namemethyl 4-[(1-methylimidazol-2-yl)methyl]-3-nitrobenzoate
SMILESCOC(=O)c1ccc(Cc2nccn2C)c([N+](=O)[O-])c1
InChIInChI=1S/C13H13N3O4/c1-15-6-5-14-12(15)8-9-3-4-10(13(17)20-2)7-11(9)16(18)19/h3-7H,8H2,1-2H3
InChIKeyPEJXNYOOJCOGDC-UHFFFAOYSA-N
XLogP1.71
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 ≤ 51.71
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 4-(aminomethyl)-3-nitrobenzoate
CID 53419662
methyl 4-(cyclohexylmethyl)-3-nitrobenzoate
CID 158001180
4-amino-N-[2-(1-methylimidazol-2-yl)ethyl]-3-nitrobenzamide
CID 62186633
methyl 3-nitro-4-(trimethylsilylmethoxy)benzoate
CID 56529289
methyl 3-amino-4-[(1-methylimidazol-2-yl)methylamino]benzoate
CID 63296011
4-chloro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide
CID 60666102
methyl 3-amino-4-[2-(1-methylimidazol-2-yl)ethoxy]benzoate
CID 114528693
methyl 4-fluoro-3-nitrobenzoate
CID 5219721
(1-methylimidazol-2-yl)-[4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-3-nitrophenyl]methanone
CID 133431983
[5-methoxy-4-[(1-methylimidazol-2-yl)methoxy]-2-nitrophenyl]methanol
CID 43311683
ethyl 4-[(2-methoxycarbonylphenyl)methyl]-3-nitrobenzoate
CID 58872405
methyl 3-nitro-4-pyridin-4-ylbenzoate
CID 46317476

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1-methylimidazol-2-yl)methyl]-3-nitrobenzoate?
The IUPAC name of methyl 4-[(1-methylimidazol-2-yl)methyl]-3-nitrobenzoate (CID 115512525) is methyl 4-[(1-methylimidazol-2-yl)methyl]-3-nitrobenzoate.
What is the SMILES notation for methyl 4-[(1-methylimidazol-2-yl)methyl]-3-nitrobenzoate?
The canonical SMILES for methyl 4-[(1-methylimidazol-2-yl)methyl]-3-nitrobenzoate is COC(=O)c1ccc(Cc2nccn2C)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-[(1-methylimidazol-2-yl)methyl]-3-nitrobenzoate?
The InChIKey is PEJXNYOOJCOGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c1-15-6-5-14-12(15)8-9-3-4-10(13(17)20-2)7-11(9)16(18)19/h3-7H,8H2,1-2H3.
What are the key properties of methyl 4-[(1-methylimidazol-2-yl)methyl]-3-nitrobenzoate?
methyl 4-[(1-methylimidazol-2-yl)methyl]-3-nitrobenzoate has a molecular weight of 275.26 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1-methylimidazol-2-yl)methyl]-3-nitrobenzoate is sourced from PubChem (CID 115512525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).