tert-butyl 4-(2-methylpropyl)-5-nitrobenzimidazole-1-carboxylate

C16H21N3O4 — CID 138559634

IUPACtert-butyl 4-(2-methylpropyl)-5-nitrobenzimidazole-1-carboxylate
SMILESCC(C)Cc1c([N+](=O)[O-])ccc2c1ncn2C(=O)OC(C)(C)C
InChIInChI=1S/C16H21N3O4/c1-10(2)8-11-12(19(21)22)6-7-13-14(11)17-9-18(13)15(20)23-16(3,4)5/h6-7,9-10H,8H2,1-5H3
InChIKeyUIORTDVCQICBJK-UHFFFAOYSA-N
MW319.36 g/mol
LogP3.93
Rot. Bonds3

About tert-butyl 4-(2-methylpropyl)-5-nitrobenzimidazole-1-carboxylate

tert-butyl 4-(2-methylpropyl)-5-nitrobenzimidazole-1-carboxylate (PubChem CID 138559634) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is tert-butyl 4-(2-methylpropyl)-5-nitrobenzimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-methylpropyl)-5-nitrobenzimidazole-1-carboxylate
PubChem CID138559634
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Nametert-butyl 4-(2-methylpropyl)-5-nitrobenzimidazole-1-carboxylate
SMILESCC(C)Cc1c([N+](=O)[O-])ccc2c1ncn2C(=O)OC(C)(C)C
InChIInChI=1S/C16H21N3O4/c1-10(2)8-11-12(19(21)22)6-7-13-14(11)17-9-18(13)15(20)23-16(3,4)5/h6-7,9-10H,8H2,1-5H3
InChIKeyUIORTDVCQICBJK-UHFFFAOYSA-N
XLogP3.93
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

tert-butyl 5,7-difluoro-4-(2-methylpropyl)-2-[(3-nitro-2-oxo-1-pyridinyl)methyl]benzimidazole-1-carboxylate
CID 146349576
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CID 59283343
tert-butyl 5-[2-aminoethyl(carbamothioyl)amino]-4-methylbenzimidazole-1-carboxylate
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CID 170614841
tert-butyl 2-nitrobenzoate;ethane
CID 142865512
2,6-bis(2-methylpropyl)-3-nitrobenzenethiol
CID 20504774
tert-butyl 2-(5-methyl-4-nitropyrazol-1-yl)acetate
CID 169448587
1-O-tert-butyl 2-O-[(5-nitroquinolin-8-yl)oxymethyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 156758703
tert-butyl 4-[(8-hydroxy-7-nitroquinolin-3-yl)methyl]piperazine-1-carboxylate
CID 166150226
tert-butyl 6-aminoindole-1-carboxylate;tert-butyl 6-nitroindole-1-carboxylate;molecular hydrogen
CID 158779488
tert-butyl 5-formylbenzimidazole-1-carboxylate;tert-butyl 6-formylbenzimidazole-1-carboxylate
CID 161032302

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-methylpropyl)-5-nitrobenzimidazole-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-methylpropyl)-5-nitrobenzimidazole-1-carboxylate (CID 138559634) is tert-butyl 4-(2-methylpropyl)-5-nitrobenzimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-methylpropyl)-5-nitrobenzimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-methylpropyl)-5-nitrobenzimidazole-1-carboxylate is CC(C)Cc1c([N+](=O)[O-])ccc2c1ncn2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-(2-methylpropyl)-5-nitrobenzimidazole-1-carboxylate?
The InChIKey is UIORTDVCQICBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-10(2)8-11-12(19(21)22)6-7-13-14(11)17-9-18(13)15(20)23-16(3,4)5/h6-7,9-10H,8H2,1-5H3.
What are the key properties of tert-butyl 4-(2-methylpropyl)-5-nitrobenzimidazole-1-carboxylate?
tert-butyl 4-(2-methylpropyl)-5-nitrobenzimidazole-1-carboxylate has a molecular weight of 319.36 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-methylpropyl)-5-nitrobenzimidazole-1-carboxylate is sourced from PubChem (CID 138559634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).