5-methoxy-2-(5-nitrothiophen-2-yl)-2,3-dihydro-1H-benzimidazole

C12H11N3O3S — CID 2797199

IUPAC5-methoxy-2-(5-nitrothiophen-2-yl)-2,3-dihydro-1H-benzimidazole
SMILESCOc1ccc2c(c1)NC(c1ccc([N+](=O)[O-])s1)N2
InChIInChI=1S/C12H11N3O3S/c1-18-7-2-3-8-9(6-7)14-12(13-8)10-4-5-11(19-10)15(16)17/h2-6,12-14H,1H3
InChIKeyKMHVBYNBCURRQT-UHFFFAOYSA-N
MW277.31 g/mol
LogP3.20
Rot. Bonds3

About 5-methoxy-2-(5-nitrothiophen-2-yl)-2,3-dihydro-1H-benzimidazole

5-methoxy-2-(5-nitrothiophen-2-yl)-2,3-dihydro-1H-benzimidazole (PubChem CID 2797199) has the molecular formula C12H11N3O3S and a molecular weight of 277.31 g/mol. Its IUPAC name is 5-methoxy-2-(5-nitrothiophen-2-yl)-2,3-dihydro-1H-benzimidazole.

Molecular Properties

Compound Name5-methoxy-2-(5-nitrothiophen-2-yl)-2,3-dihydro-1H-benzimidazole
PubChem CID2797199
Molecular FormulaC12H11N3O3S
Molecular Weight277.31 g/mol
Exact Mass277.05
IUPAC Name5-methoxy-2-(5-nitrothiophen-2-yl)-2,3-dihydro-1H-benzimidazole
SMILESCOc1ccc2c(c1)NC(c1ccc([N+](=O)[O-])s1)N2
InChIInChI=1S/C12H11N3O3S/c1-18-7-2-3-8-9(6-7)14-12(13-8)10-4-5-11(19-10)15(16)17/h2-6,12-14H,1H3
InChIKeyKMHVBYNBCURRQT-UHFFFAOYSA-N
XLogP3.20
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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 5-methoxy-2-(5-nitrothiophen-2-yl)-2,3-dihydro-1H-benzimidazole?
The IUPAC name of 5-methoxy-2-(5-nitrothiophen-2-yl)-2,3-dihydro-1H-benzimidazole (CID 2797199) is 5-methoxy-2-(5-nitrothiophen-2-yl)-2,3-dihydro-1H-benzimidazole.
What is the SMILES notation for 5-methoxy-2-(5-nitrothiophen-2-yl)-2,3-dihydro-1H-benzimidazole?
The canonical SMILES for 5-methoxy-2-(5-nitrothiophen-2-yl)-2,3-dihydro-1H-benzimidazole is COc1ccc2c(c1)NC(c1ccc([N+](=O)[O-])s1)N2.
What is the InChIKey of 5-methoxy-2-(5-nitrothiophen-2-yl)-2,3-dihydro-1H-benzimidazole?
The InChIKey is KMHVBYNBCURRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3S/c1-18-7-2-3-8-9(6-7)14-12(13-8)10-4-5-11(19-10)15(16)17/h2-6,12-14H,1H3.
What are the key properties of 5-methoxy-2-(5-nitrothiophen-2-yl)-2,3-dihydro-1H-benzimidazole?
5-methoxy-2-(5-nitrothiophen-2-yl)-2,3-dihydro-1H-benzimidazole has a molecular weight of 277.31 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-(5-nitrothiophen-2-yl)-2,3-dihydro-1H-benzimidazole is sourced from PubChem (CID 2797199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).