ethyl 4-hydroxy-4-(1-methyl-5-nitrobenzimidazol-2-yl)butanoate

C14H17N3O5 — CID 141237772

IUPACethyl 4-hydroxy-4-(1-methyl-5-nitrobenzimidazol-2-yl)butanoate
SMILESCCOC(=O)CCC(O)c1nc2cc([N+](=O)[O-])ccc2n1C
InChIInChI=1S/C14H17N3O5/c1-3-22-13(19)7-6-12(18)14-15-10-8-9(17(20)21)4-5-11(10)16(14)2/h4-5,8,12,18H,3,6-7H2,1-2H3
InChIKeyLTIBLNMCMMPAIO-UHFFFAOYSA-N
MW307.31 g/mol
LogP1.86
Rot. Bonds6

About ethyl 4-hydroxy-4-(1-methyl-5-nitrobenzimidazol-2-yl)butanoate

ethyl 4-hydroxy-4-(1-methyl-5-nitrobenzimidazol-2-yl)butanoate (PubChem CID 141237772) has the molecular formula C14H17N3O5 and a molecular weight of 307.31 g/mol. Its IUPAC name is ethyl 4-hydroxy-4-(1-methyl-5-nitrobenzimidazol-2-yl)butanoate.

Molecular Properties

Compound Nameethyl 4-hydroxy-4-(1-methyl-5-nitrobenzimidazol-2-yl)butanoate
PubChem CID141237772
Molecular FormulaC14H17N3O5
Molecular Weight307.31 g/mol
Exact Mass307.12
IUPAC Nameethyl 4-hydroxy-4-(1-methyl-5-nitrobenzimidazol-2-yl)butanoate
SMILESCCOC(=O)CCC(O)c1nc2cc([N+](=O)[O-])ccc2n1C
InChIInChI=1S/C14H17N3O5/c1-3-22-13(19)7-6-12(18)14-15-10-8-9(17(20)21)4-5-11(10)16(14)2/h4-5,8,12,18H,3,6-7H2,1-2H3
InChIKeyLTIBLNMCMMPAIO-UHFFFAOYSA-N
XLogP1.86
TPSA107.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

(1R)-1-(1-methyl-5-nitrobenzimidazol-2-yl)ethanol
CID 676758
diethyl 2-(6-nitrobenzotriazol-1-yl)pentanedioate
CID 139233653
ethyl 4-[(1-methyl-5-nitrobenzimidazol-2-yl)methyl]piperazine-1-carboxylate
CID 24761617
ethyl 4-(1-methyl-5-nitrobenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 175541003
ethyl 3-(2-methyl-6-nitro-4-oxoquinazolin-3-yl)propanoate
CID 6420649
1-methyl-2-[4-(1-methyl-5-nitrobenzimidazol-2-yl)phenyl]-5-nitrobenzimidazole
CID 138618315
3-amino-1-(1,5-dimethylbenzimidazol-2-yl)propan-1-ol
CID 107835396
ethyl 3-(5-nitroindol-1-yl)hexanoate
CID 67427314
ethyl 4-bromo-8-(5-nitro-2-phenylindol-1-yl)-6-oxooctanoate
CID 67285304
ethyl 3-(5-nitroindazol-1-yl)propanoate;quinoline
CID 158247616
methyl (2S)-4-(1-methyl-5-nitrobenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 171477669
1,3-dinitrobenzene;ethyl butanoate
CID 174738528

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-4-(1-methyl-5-nitrobenzimidazol-2-yl)butanoate?
The IUPAC name of ethyl 4-hydroxy-4-(1-methyl-5-nitrobenzimidazol-2-yl)butanoate (CID 141237772) is ethyl 4-hydroxy-4-(1-methyl-5-nitrobenzimidazol-2-yl)butanoate.
What is the SMILES notation for ethyl 4-hydroxy-4-(1-methyl-5-nitrobenzimidazol-2-yl)butanoate?
The canonical SMILES for ethyl 4-hydroxy-4-(1-methyl-5-nitrobenzimidazol-2-yl)butanoate is CCOC(=O)CCC(O)c1nc2cc([N+](=O)[O-])ccc2n1C.
What is the InChIKey of ethyl 4-hydroxy-4-(1-methyl-5-nitrobenzimidazol-2-yl)butanoate?
The InChIKey is LTIBLNMCMMPAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O5/c1-3-22-13(19)7-6-12(18)14-15-10-8-9(17(20)21)4-5-11(10)16(14)2/h4-5,8,12,18H,3,6-7H2,1-2H3.
What are the key properties of ethyl 4-hydroxy-4-(1-methyl-5-nitrobenzimidazol-2-yl)butanoate?
ethyl 4-hydroxy-4-(1-methyl-5-nitrobenzimidazol-2-yl)butanoate has a molecular weight of 307.31 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-4-(1-methyl-5-nitrobenzimidazol-2-yl)butanoate is sourced from PubChem (CID 141237772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).