methyl 2-(oxan-4-yl)-1H-benzimidazole-4-carboxylate

C14H16N2O3 — CID 113293378

IUPACmethyl 2-(oxan-4-yl)-1H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1cccc2[nH]c(C3CCOCC3)nc12
InChIInChI=1S/C14H16N2O3/c1-18-14(17)10-3-2-4-11-12(10)16-13(15-11)9-5-7-19-8-6-9/h2-4,9H,5-8H2,1H3,(H,15,16)
InChIKeyBFDDCPYWMJECIY-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.24
Rot. Bonds2

About methyl 2-(oxan-4-yl)-1H-benzimidazole-4-carboxylate

methyl 2-(oxan-4-yl)-1H-benzimidazole-4-carboxylate (PubChem CID 113293378) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is methyl 2-(oxan-4-yl)-1H-benzimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(oxan-4-yl)-1H-benzimidazole-4-carboxylate
PubChem CID113293378
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Namemethyl 2-(oxan-4-yl)-1H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1cccc2[nH]c(C3CCOCC3)nc12
InChIInChI=1S/C14H16N2O3/c1-18-14(17)10-3-2-4-11-12(10)16-13(15-11)9-5-7-19-8-6-9/h2-4,9H,5-8H2,1H3,(H,15,16)
InChIKeyBFDDCPYWMJECIY-UHFFFAOYSA-N
XLogP2.24
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(oxan-4-yl)-1H-benzimidazole-4-carboxylate?
The IUPAC name of methyl 2-(oxan-4-yl)-1H-benzimidazole-4-carboxylate (CID 113293378) is methyl 2-(oxan-4-yl)-1H-benzimidazole-4-carboxylate.
What is the SMILES notation for methyl 2-(oxan-4-yl)-1H-benzimidazole-4-carboxylate?
The canonical SMILES for methyl 2-(oxan-4-yl)-1H-benzimidazole-4-carboxylate is COC(=O)c1cccc2[nH]c(C3CCOCC3)nc12.
What is the InChIKey of methyl 2-(oxan-4-yl)-1H-benzimidazole-4-carboxylate?
The InChIKey is BFDDCPYWMJECIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-18-14(17)10-3-2-4-11-12(10)16-13(15-11)9-5-7-19-8-6-9/h2-4,9H,5-8H2,1H3,(H,15,16).
What are the key properties of methyl 2-(oxan-4-yl)-1H-benzimidazole-4-carboxylate?
methyl 2-(oxan-4-yl)-1H-benzimidazole-4-carboxylate has a molecular weight of 260.29 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(oxan-4-yl)-1H-benzimidazole-4-carboxylate is sourced from PubChem (CID 113293378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).