2-tert-butyl-6-chloro-1H-benzimidazole;2-tert-butyl-5-chloro-1-methylbenzimidazole;2-tert-butyl-1-ethylbenzimidazole;2-tert-butyl-6-nitro-1H-benzimidazole

C47H59Cl2N9O2 — CID 165083602

IUPAC2-tert-butyl-6-chloro-1H-benzimidazole;2-tert-butyl-5-chloro-1-methylbenzimidazole;2-tert-butyl-1-ethylbenzimidazole;2-tert-butyl-6-nitro-1H-benzimidazole
SMILESCC(C)(C)c1nc2ccc(Cl)cc2[nH]1.CC(C)(C)c1nc2ccc([N+](=O)[O-])cc2[nH]1.CCn1c(C(C)(C)C)nc2ccccc21.Cn1c(C(C)(C)C)nc2cc(Cl)ccc21
InChIInChI=1S/C13H18N2.C12H15ClN2.C11H13ClN2.C11H13N3O2/c1-5-15-11-9-7-6-8-10(11)14-12(15)13(2,3)4;1-12(2,3)11-14-9-7-8(13)5-6-10(9)15(11)4;1-11(2,3)10-13-8-5-4-7(12)6-9(8)14-10;1-11(2,3)10-12-8-5-4-7(14(15)16)6-9(8)13-10/h6-9H,5H2,1-4H3;5-7H,1-4H3;4-6H,1-3H3,(H,13,14);4-6H,1-3H3,(H,12,13)
InChIKeyVNLCMTWUVAVRTN-UHFFFAOYSA-N
MW852.96 g/mol
LogP13.16
Rot. Bonds2

About 2-tert-butyl-6-chloro-1H-benzimidazole;2-tert-butyl-5-chloro-1-methylbenzimidazole;2-tert-butyl-1-ethylbenzimidazole;2-tert-butyl-6-nitro-1H-benzimidazole

2-tert-butyl-6-chloro-1H-benzimidazole;2-tert-butyl-5-chloro-1-methylbenzimidazole;2-tert-butyl-1-ethylbenzimidazole;2-tert-butyl-6-nitro-1H-benzimidazole (PubChem CID 165083602) has the molecular formula C47H59Cl2N9O2 and a molecular weight of 852.96 g/mol. Its IUPAC name is 2-tert-butyl-6-chloro-1H-benzimidazole;2-tert-butyl-5-chloro-1-methylbenzimidazole;2-tert-butyl-1-ethylbenzimidazole;2-tert-butyl-6-nitro-1H-benzimidazole.

Molecular Properties

Compound Name2-tert-butyl-6-chloro-1H-benzimidazole;2-tert-butyl-5-chloro-1-methylbenzimidazole;2-tert-butyl-1-ethylbenzimidazole;2-tert-butyl-6-nitro-1H-benzimidazole
PubChem CID165083602
Molecular FormulaC47H59Cl2N9O2
Molecular Weight852.96 g/mol
Exact Mass851.42
IUPAC Name2-tert-butyl-6-chloro-1H-benzimidazole;2-tert-butyl-5-chloro-1-methylbenzimidazole;2-tert-butyl-1-ethylbenzimidazole;2-tert-butyl-6-nitro-1H-benzimidazole
SMILESCC(C)(C)c1nc2ccc(Cl)cc2[nH]1.CC(C)(C)c1nc2ccc([N+](=O)[O-])cc2[nH]1.CCn1c(C(C)(C)C)nc2ccccc21.Cn1c(C(C)(C)C)nc2cc(Cl)ccc21
InChIInChI=1S/C13H18N2.C12H15ClN2.C11H13ClN2.C11H13N3O2/c1-5-15-11-9-7-6-8-10(11)14-12(15)13(2,3)4;1-12(2,3)11-14-9-7-8(13)5-6-10(9)15(11)4;1-11(2,3)10-13-8-5-4-7(12)6-9(8)14-10;1-11(2,3)10-12-8-5-4-7(14(15)16)6-9(8)13-10/h6-9H,5H2,1-4H3;5-7H,1-4H3;4-6H,1-3H3,(H,13,14);4-6H,1-3H3,(H,12,13)
InChIKeyVNLCMTWUVAVRTN-UHFFFAOYSA-N
XLogP13.16
TPSA136.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.96
LogP ≤ 513.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-chloro-1H-benzimidazole;2-tert-butyl-5-chloro-1-methylbenzimidazole;2-tert-butyl-1-ethylbenzimidazole;2-tert-butyl-6-nitro-1H-benzimidazole?
The IUPAC name of 2-tert-butyl-6-chloro-1H-benzimidazole;2-tert-butyl-5-chloro-1-methylbenzimidazole;2-tert-butyl-1-ethylbenzimidazole;2-tert-butyl-6-nitro-1H-benzimidazole (CID 165083602) is 2-tert-butyl-6-chloro-1H-benzimidazole;2-tert-butyl-5-chloro-1-methylbenzimidazole;2-tert-butyl-1-ethylbenzimidazole;2-tert-butyl-6-nitro-1H-benzimidazole.
What is the SMILES notation for 2-tert-butyl-6-chloro-1H-benzimidazole;2-tert-butyl-5-chloro-1-methylbenzimidazole;2-tert-butyl-1-ethylbenzimidazole;2-tert-butyl-6-nitro-1H-benzimidazole?
The canonical SMILES for 2-tert-butyl-6-chloro-1H-benzimidazole;2-tert-butyl-5-chloro-1-methylbenzimidazole;2-tert-butyl-1-ethylbenzimidazole;2-tert-butyl-6-nitro-1H-benzimidazole is CC(C)(C)c1nc2ccc(Cl)cc2[nH]1.CC(C)(C)c1nc2ccc([N+](=O)[O-])cc2[nH]1.CCn1c(C(C)(C)C)nc2ccccc21.Cn1c(C(C)(C)C)nc2cc(Cl)ccc21.
What is the InChIKey of 2-tert-butyl-6-chloro-1H-benzimidazole;2-tert-butyl-5-chloro-1-methylbenzimidazole;2-tert-butyl-1-ethylbenzimidazole;2-tert-butyl-6-nitro-1H-benzimidazole?
The InChIKey is VNLCMTWUVAVRTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2.C12H15ClN2.C11H13ClN2.C11H13N3O2/c1-5-15-11-9-7-6-8-10(11)14-12(15)13(2,3)4;1-12(2,3)11-14-9-7-8(13)5-6-10(9)15(11)4;1-11(2,3)10-13-8-5-4-7(12)6-9(8)14-10;1-11(2,3)10-12-8-5-4-7(14(15)16)6-9(8)13-10/h6-9H,5H2,1-4H3;5-7H,1-4H3;4-6H,1-3H3,(H,13,14);4-6H,1-3H3,(H,12,13).
What are the key properties of 2-tert-butyl-6-chloro-1H-benzimidazole;2-tert-butyl-5-chloro-1-methylbenzimidazole;2-tert-butyl-1-ethylbenzimidazole;2-tert-butyl-6-nitro-1H-benzimidazole?
2-tert-butyl-6-chloro-1H-benzimidazole;2-tert-butyl-5-chloro-1-methylbenzimidazole;2-tert-butyl-1-ethylbenzimidazole;2-tert-butyl-6-nitro-1H-benzimidazole has a molecular weight of 852.96 g/mol, XLogP of 13.16, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-chloro-1H-benzimidazole;2-tert-butyl-5-chloro-1-methylbenzimidazole;2-tert-butyl-1-ethylbenzimidazole;2-tert-butyl-6-nitro-1H-benzimidazole is sourced from PubChem (CID 165083602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).