6-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-(4-nitrophenyl)-1H-benzimidazole

C20H19N5O2 — CID 44531029

IUPAC6-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-(4-nitrophenyl)-1H-benzimidazole
SMILESO=[N+]([O-])c1ccc(-c2nc3ccc(C4=N[C@@H]5CCCC[C@@H]5N4)cc3[nH]2)cc1
InChIInChI=1S/C20H19N5O2/c26-25(27)14-8-5-12(6-9-14)19-23-17-10-7-13(11-18(17)24-19)20-21-15-3-1-2-4-16(15)22-20/h5-11,15-16H,1-4H2,(H,21,22)(H,23,24)/t15-,16+
InChIKeySHHZQPHPVJSYPX-IYBDPMFKSA-N
MW361.41 g/mol
LogP3.80
Rot. Bonds3

About 6-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-(4-nitrophenyl)-1H-benzimidazole

6-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-(4-nitrophenyl)-1H-benzimidazole (PubChem CID 44531029) has the molecular formula C20H19N5O2 and a molecular weight of 361.41 g/mol. Its IUPAC name is 6-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-(4-nitrophenyl)-1H-benzimidazole.

Molecular Properties

Compound Name6-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-(4-nitrophenyl)-1H-benzimidazole
PubChem CID44531029
Molecular FormulaC20H19N5O2
Molecular Weight361.41 g/mol
Exact Mass361.15
IUPAC Name6-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-(4-nitrophenyl)-1H-benzimidazole
SMILESO=[N+]([O-])c1ccc(-c2nc3ccc(C4=N[C@@H]5CCCC[C@@H]5N4)cc3[nH]2)cc1
InChIInChI=1S/C20H19N5O2/c26-25(27)14-8-5-12(6-9-14)19-23-17-10-7-13(11-18(17)24-19)20-21-15-3-1-2-4-16(15)22-20/h5-11,15-16H,1-4H2,(H,21,22)(H,23,24)/t15-,16+
InChIKeySHHZQPHPVJSYPX-IYBDPMFKSA-N
XLogP3.80
TPSA96.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

6-[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-(3H-benzimidazol-5-yl)-1H-benzimidazole
CID 139726173
6-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-[[6-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]-1H-benzimidazole
CID 135480771
4-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-2-nitroaniline;hydrochloride
CID 21316963
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CID 10563883
N-cyclohexyl-2-(4-nitrophenyl)-3H-benzimidazole-5-carboxamide
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2-(4-ethoxyphenyl)-6-nitro-1H-benzimidazole
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N-hydroperoxy-2-(4-nitrophenyl)-3H-benzimidazol-5-amine
CID 20806553
2-[4-[4-(6-nitro-1H-benzimidazol-2-yl)phenoxy]phenyl]-3H-benzimidazol-5-amine
CID 142158117
2-(4-nitrophenyl)-3H-benzimidazole-5-carbohydrazide
CID 91902909
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Frequently Asked Questions

What is the IUPAC name of 6-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-(4-nitrophenyl)-1H-benzimidazole?
The IUPAC name of 6-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-(4-nitrophenyl)-1H-benzimidazole (CID 44531029) is 6-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-(4-nitrophenyl)-1H-benzimidazole.
What is the SMILES notation for 6-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-(4-nitrophenyl)-1H-benzimidazole?
The canonical SMILES for 6-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-(4-nitrophenyl)-1H-benzimidazole is O=[N+]([O-])c1ccc(-c2nc3ccc(C4=N[C@@H]5CCCC[C@@H]5N4)cc3[nH]2)cc1.
What is the InChIKey of 6-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-(4-nitrophenyl)-1H-benzimidazole?
The InChIKey is SHHZQPHPVJSYPX-IYBDPMFKSA-N. The full InChI is InChI=1S/C20H19N5O2/c26-25(27)14-8-5-12(6-9-14)19-23-17-10-7-13(11-18(17)24-19)20-21-15-3-1-2-4-16(15)22-20/h5-11,15-16H,1-4H2,(H,21,22)(H,23,24)/t15-,16+.
What are the key properties of 6-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-(4-nitrophenyl)-1H-benzimidazole?
6-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-(4-nitrophenyl)-1H-benzimidazole has a molecular weight of 361.41 g/mol, XLogP of 3.80, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-(4-nitrophenyl)-1H-benzimidazole is sourced from PubChem (CID 44531029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).