N-(4-tert-butylphenyl)-6-nitro-1H-benzimidazol-2-amine

C17H18N4O2 — CID 70691011

IUPACN-(4-tert-butylphenyl)-6-nitro-1H-benzimidazol-2-amine
SMILESCC(C)(C)c1ccc(Nc2nc3ccc([N+](=O)[O-])cc3[nH]2)cc1
InChIInChI=1S/C17H18N4O2/c1-17(2,3)11-4-6-12(7-5-11)18-16-19-14-9-8-13(21(22)23)10-15(14)20-16/h4-10H,1-3H3,(H2,18,19,20)
InChIKeyQLMYDNKGKRQUED-UHFFFAOYSA-N
MW310.36 g/mol
LogP4.51
Rot. Bonds3

About N-(4-tert-butylphenyl)-6-nitro-1H-benzimidazol-2-amine

N-(4-tert-butylphenyl)-6-nitro-1H-benzimidazol-2-amine (PubChem CID 70691011) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-6-nitro-1H-benzimidazol-2-amine.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-6-nitro-1H-benzimidazol-2-amine
PubChem CID70691011
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC NameN-(4-tert-butylphenyl)-6-nitro-1H-benzimidazol-2-amine
SMILESCC(C)(C)c1ccc(Nc2nc3ccc([N+](=O)[O-])cc3[nH]2)cc1
InChIInChI=1S/C17H18N4O2/c1-17(2,3)11-4-6-12(7-5-11)18-16-19-14-9-8-13(21(22)23)10-15(14)20-16/h4-10H,1-3H3,(H2,18,19,20)
InChIKeyQLMYDNKGKRQUED-UHFFFAOYSA-N
XLogP4.51
TPSA83.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-(4-tert-butylphenyl)-6-nitro-1H-benzimidazol-2-amine?
The IUPAC name of N-(4-tert-butylphenyl)-6-nitro-1H-benzimidazol-2-amine (CID 70691011) is N-(4-tert-butylphenyl)-6-nitro-1H-benzimidazol-2-amine.
What is the SMILES notation for N-(4-tert-butylphenyl)-6-nitro-1H-benzimidazol-2-amine?
The canonical SMILES for N-(4-tert-butylphenyl)-6-nitro-1H-benzimidazol-2-amine is CC(C)(C)c1ccc(Nc2nc3ccc([N+](=O)[O-])cc3[nH]2)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-6-nitro-1H-benzimidazol-2-amine?
The InChIKey is QLMYDNKGKRQUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2/c1-17(2,3)11-4-6-12(7-5-11)18-16-19-14-9-8-13(21(22)23)10-15(14)20-16/h4-10H,1-3H3,(H2,18,19,20).
What are the key properties of N-(4-tert-butylphenyl)-6-nitro-1H-benzimidazol-2-amine?
N-(4-tert-butylphenyl)-6-nitro-1H-benzimidazol-2-amine has a molecular weight of 310.36 g/mol, XLogP of 4.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-6-nitro-1H-benzimidazol-2-amine is sourced from PubChem (CID 70691011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).