methyl 3-(1-methylbenzimidazol-2-yl)-4-nitrobutanoate

C13H15N3O4 — CID 133065138

IUPACmethyl 3-(1-methylbenzimidazol-2-yl)-4-nitrobutanoate
SMILESCOC(=O)CC(C[N+](=O)[O-])c1nc2ccccc2n1C
InChIInChI=1S/C13H15N3O4/c1-15-11-6-4-3-5-10(11)14-13(15)9(8-16(18)19)7-12(17)20-2/h3-6,9H,7-8H2,1-2H3
InChIKeyGAOBXGXHONKSSR-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.50
Rot. Bonds5

About methyl 3-(1-methylbenzimidazol-2-yl)-4-nitrobutanoate

methyl 3-(1-methylbenzimidazol-2-yl)-4-nitrobutanoate (PubChem CID 133065138) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is methyl 3-(1-methylbenzimidazol-2-yl)-4-nitrobutanoate.

Molecular Properties

Compound Namemethyl 3-(1-methylbenzimidazol-2-yl)-4-nitrobutanoate
PubChem CID133065138
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Namemethyl 3-(1-methylbenzimidazol-2-yl)-4-nitrobutanoate
SMILESCOC(=O)CC(C[N+](=O)[O-])c1nc2ccccc2n1C
InChIInChI=1S/C13H15N3O4/c1-15-11-6-4-3-5-10(11)14-13(15)9(8-16(18)19)7-12(17)20-2/h3-6,9H,7-8H2,1-2H3
InChIKeyGAOBXGXHONKSSR-UHFFFAOYSA-N
XLogP1.50
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.50
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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Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-methylbenzimidazol-2-yl)-4-nitrobutanoate?
The IUPAC name of methyl 3-(1-methylbenzimidazol-2-yl)-4-nitrobutanoate (CID 133065138) is methyl 3-(1-methylbenzimidazol-2-yl)-4-nitrobutanoate.
What is the SMILES notation for methyl 3-(1-methylbenzimidazol-2-yl)-4-nitrobutanoate?
The canonical SMILES for methyl 3-(1-methylbenzimidazol-2-yl)-4-nitrobutanoate is COC(=O)CC(C[N+](=O)[O-])c1nc2ccccc2n1C.
What is the InChIKey of methyl 3-(1-methylbenzimidazol-2-yl)-4-nitrobutanoate?
The InChIKey is GAOBXGXHONKSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-15-11-6-4-3-5-10(11)14-13(15)9(8-16(18)19)7-12(17)20-2/h3-6,9H,7-8H2,1-2H3.
What are the key properties of methyl 3-(1-methylbenzimidazol-2-yl)-4-nitrobutanoate?
methyl 3-(1-methylbenzimidazol-2-yl)-4-nitrobutanoate has a molecular weight of 277.28 g/mol, XLogP of 1.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-methylbenzimidazol-2-yl)-4-nitrobutanoate is sourced from PubChem (CID 133065138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).