ethyl 4-methyl-7-oxo-1-propan-2-yl-5,6-dihydrobenzimidazole-4-carboxylate

C14H20N2O3 — CID 142345794

IUPACethyl 4-methyl-7-oxo-1-propan-2-yl-5,6-dihydrobenzimidazole-4-carboxylate
SMILESCCOC(=O)C1(C)CCC(=O)c2c1ncn2C(C)C
InChIInChI=1S/C14H20N2O3/c1-5-19-13(18)14(4)7-6-10(17)11-12(14)15-8-16(11)9(2)3/h8-9H,5-7H2,1-4H3
InChIKeyPYQZICRTDXPTGY-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.26
Rot. Bonds3

About ethyl 4-methyl-7-oxo-1-propan-2-yl-5,6-dihydrobenzimidazole-4-carboxylate

ethyl 4-methyl-7-oxo-1-propan-2-yl-5,6-dihydrobenzimidazole-4-carboxylate (PubChem CID 142345794) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is ethyl 4-methyl-7-oxo-1-propan-2-yl-5,6-dihydrobenzimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-7-oxo-1-propan-2-yl-5,6-dihydrobenzimidazole-4-carboxylate
PubChem CID142345794
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Nameethyl 4-methyl-7-oxo-1-propan-2-yl-5,6-dihydrobenzimidazole-4-carboxylate
SMILESCCOC(=O)C1(C)CCC(=O)c2c1ncn2C(C)C
InChIInChI=1S/C14H20N2O3/c1-5-19-13(18)14(4)7-6-10(17)11-12(14)15-8-16(11)9(2)3/h8-9H,5-7H2,1-4H3
InChIKeyPYQZICRTDXPTGY-UHFFFAOYSA-N
XLogP2.26
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-7-oxo-1-propan-2-yl-5,6-dihydrobenzimidazole-4-carboxylate?
The IUPAC name of ethyl 4-methyl-7-oxo-1-propan-2-yl-5,6-dihydrobenzimidazole-4-carboxylate (CID 142345794) is ethyl 4-methyl-7-oxo-1-propan-2-yl-5,6-dihydrobenzimidazole-4-carboxylate.
What is the SMILES notation for ethyl 4-methyl-7-oxo-1-propan-2-yl-5,6-dihydrobenzimidazole-4-carboxylate?
The canonical SMILES for ethyl 4-methyl-7-oxo-1-propan-2-yl-5,6-dihydrobenzimidazole-4-carboxylate is CCOC(=O)C1(C)CCC(=O)c2c1ncn2C(C)C.
What is the InChIKey of ethyl 4-methyl-7-oxo-1-propan-2-yl-5,6-dihydrobenzimidazole-4-carboxylate?
The InChIKey is PYQZICRTDXPTGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-5-19-13(18)14(4)7-6-10(17)11-12(14)15-8-16(11)9(2)3/h8-9H,5-7H2,1-4H3.
What are the key properties of ethyl 4-methyl-7-oxo-1-propan-2-yl-5,6-dihydrobenzimidazole-4-carboxylate?
ethyl 4-methyl-7-oxo-1-propan-2-yl-5,6-dihydrobenzimidazole-4-carboxylate has a molecular weight of 264.32 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-7-oxo-1-propan-2-yl-5,6-dihydrobenzimidazole-4-carboxylate is sourced from PubChem (CID 142345794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).