methyl 5-(4-cyclopropylimidazol-1-yl)-2-nitrobenzoate

C14H13N3O4 — CID 153293871

IUPACmethyl 5-(4-cyclopropylimidazol-1-yl)-2-nitrobenzoate
SMILESCOC(=O)c1cc(-n2cnc(C3CC3)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H13N3O4/c1-21-14(18)11-6-10(4-5-13(11)17(19)20)16-7-12(15-8-16)9-2-3-9/h4-9H,2-3H2,1H3
InChIKeyPLEXRUWMCKGUOE-UHFFFAOYSA-N
MW287.28 g/mol
LogP2.44
Rot. Bonds4

About methyl 5-(4-cyclopropylimidazol-1-yl)-2-nitrobenzoate

methyl 5-(4-cyclopropylimidazol-1-yl)-2-nitrobenzoate (PubChem CID 153293871) has the molecular formula C14H13N3O4 and a molecular weight of 287.28 g/mol. Its IUPAC name is methyl 5-(4-cyclopropylimidazol-1-yl)-2-nitrobenzoate.

Molecular Properties

Compound Namemethyl 5-(4-cyclopropylimidazol-1-yl)-2-nitrobenzoate
PubChem CID153293871
Molecular FormulaC14H13N3O4
Molecular Weight287.28 g/mol
Exact Mass287.09
IUPAC Namemethyl 5-(4-cyclopropylimidazol-1-yl)-2-nitrobenzoate
SMILESCOC(=O)c1cc(-n2cnc(C3CC3)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H13N3O4/c1-21-14(18)11-6-10(4-5-13(11)17(19)20)16-7-12(15-8-16)9-2-3-9/h4-9H,2-3H2,1H3
InChIKeyPLEXRUWMCKGUOE-UHFFFAOYSA-N
XLogP2.44
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 52.44
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 5-(2,5-dimethylpiperidin-1-yl)-2-nitrobenzoate
CID 133428265
methyl 2-nitro-5-pyrazol-1-ylbenzoate
CID 58565081
methyl 2-nitro-5-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]benzoate
CID 56788013
1-[5-(3-cyclopropylpyrazol-1-yl)-2-nitrophenyl]ethanone
CID 104613728
methyl 5-(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-nitrobenzoate
CID 133463824
methyl 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoate
CID 130343964
methyl 5-[(3S)-3-(methoxymethyl)azepan-1-yl]-2-nitrobenzoate
CID 90291552
methyl 5-hydroxy-2-nitrobenzoate
CID 12922678
6-(4-cyclopropylimidazol-1-yl)naphthalene-2-carboxylic acid
CID 137435694
methyl 5-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-2-nitrobenzoate
CID 36530475
methyl 5-[(2R)-2-ethylmorpholin-4-yl]-2-nitrobenzoate
CID 36722872
methyl 5-[4-(4,5-dimethyl-1,3-thiazol-2-yl)piperazin-1-yl]-2-nitrobenzoate
CID 133391198

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-cyclopropylimidazol-1-yl)-2-nitrobenzoate?
The IUPAC name of methyl 5-(4-cyclopropylimidazol-1-yl)-2-nitrobenzoate (CID 153293871) is methyl 5-(4-cyclopropylimidazol-1-yl)-2-nitrobenzoate.
What is the SMILES notation for methyl 5-(4-cyclopropylimidazol-1-yl)-2-nitrobenzoate?
The canonical SMILES for methyl 5-(4-cyclopropylimidazol-1-yl)-2-nitrobenzoate is COC(=O)c1cc(-n2cnc(C3CC3)c2)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 5-(4-cyclopropylimidazol-1-yl)-2-nitrobenzoate?
The InChIKey is PLEXRUWMCKGUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4/c1-21-14(18)11-6-10(4-5-13(11)17(19)20)16-7-12(15-8-16)9-2-3-9/h4-9H,2-3H2,1H3.
What are the key properties of methyl 5-(4-cyclopropylimidazol-1-yl)-2-nitrobenzoate?
methyl 5-(4-cyclopropylimidazol-1-yl)-2-nitrobenzoate has a molecular weight of 287.28 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-cyclopropylimidazol-1-yl)-2-nitrobenzoate is sourced from PubChem (CID 153293871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).