tert-butyl 7-(hydroxymethyl)-2-methylbenzimidazole-1-carboxylate

C14H18N2O3 — CID 126676203

IUPACtert-butyl 7-(hydroxymethyl)-2-methylbenzimidazole-1-carboxylate
SMILESCc1nc2cccc(CO)c2n1C(=O)OC(C)(C)C
InChIInChI=1S/C14H18N2O3/c1-9-15-11-7-5-6-10(8-17)12(11)16(9)13(18)19-14(2,3)4/h5-7,17H,8H2,1-4H3
InChIKeyNQTINXXDKQRPNM-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.62
Rot. Bonds1

About tert-butyl 7-(hydroxymethyl)-2-methylbenzimidazole-1-carboxylate

tert-butyl 7-(hydroxymethyl)-2-methylbenzimidazole-1-carboxylate (PubChem CID 126676203) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is tert-butyl 7-(hydroxymethyl)-2-methylbenzimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(hydroxymethyl)-2-methylbenzimidazole-1-carboxylate
PubChem CID126676203
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Nametert-butyl 7-(hydroxymethyl)-2-methylbenzimidazole-1-carboxylate
SMILESCc1nc2cccc(CO)c2n1C(=O)OC(C)(C)C
InChIInChI=1S/C14H18N2O3/c1-9-15-11-7-5-6-10(8-17)12(11)16(9)13(18)19-14(2,3)4/h5-7,17H,8H2,1-4H3
InChIKeyNQTINXXDKQRPNM-UHFFFAOYSA-N
XLogP2.62
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(hydroxymethyl)-2-methylbenzimidazole-1-carboxylate?
The IUPAC name of tert-butyl 7-(hydroxymethyl)-2-methylbenzimidazole-1-carboxylate (CID 126676203) is tert-butyl 7-(hydroxymethyl)-2-methylbenzimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 7-(hydroxymethyl)-2-methylbenzimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 7-(hydroxymethyl)-2-methylbenzimidazole-1-carboxylate is Cc1nc2cccc(CO)c2n1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 7-(hydroxymethyl)-2-methylbenzimidazole-1-carboxylate?
The InChIKey is NQTINXXDKQRPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-9-15-11-7-5-6-10(8-17)12(11)16(9)13(18)19-14(2,3)4/h5-7,17H,8H2,1-4H3.
What are the key properties of tert-butyl 7-(hydroxymethyl)-2-methylbenzimidazole-1-carboxylate?
tert-butyl 7-(hydroxymethyl)-2-methylbenzimidazole-1-carboxylate has a molecular weight of 262.31 g/mol, XLogP of 2.62, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(hydroxymethyl)-2-methylbenzimidazole-1-carboxylate is sourced from PubChem (CID 126676203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).