2-[(Z)-heptadec-8-enyl]-6-nitro-1H-benzimidazole

C24H37N3O2 — CID 42604377

IUPAC2-[(Z)-heptadec-8-enyl]-6-nitro-1H-benzimidazole
SMILESCCCCCCCC/C=C\CCCCCCCc1nc2ccc([N+](=O)[O-])cc2[nH]1
InChIInChI=1S/C24H37N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-25-22-19-18-21(27(28)29)20-23(22)26-24/h9-10,18-20H,2-8,11-17H2,1H3,(H,25,26)/b10-9-
InChIKeySJBVKZDOHMQBNR-KTKRTIGZSA-N
MW399.58 g/mol
LogP7.66
Rot. Bonds16

About 2-[(Z)-heptadec-8-enyl]-6-nitro-1H-benzimidazole

2-[(Z)-heptadec-8-enyl]-6-nitro-1H-benzimidazole (PubChem CID 42604377) has the molecular formula C24H37N3O2 and a molecular weight of 399.58 g/mol. Its IUPAC name is 2-[(Z)-heptadec-8-enyl]-6-nitro-1H-benzimidazole.

Molecular Properties

Compound Name2-[(Z)-heptadec-8-enyl]-6-nitro-1H-benzimidazole
PubChem CID42604377
Molecular FormulaC24H37N3O2
Molecular Weight399.58 g/mol
Exact Mass399.29
IUPAC Name2-[(Z)-heptadec-8-enyl]-6-nitro-1H-benzimidazole
SMILESCCCCCCCC/C=C\CCCCCCCc1nc2ccc([N+](=O)[O-])cc2[nH]1
InChIInChI=1S/C24H37N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-25-22-19-18-21(27(28)29)20-23(22)26-24/h9-10,18-20H,2-8,11-17H2,1H3,(H,25,26)/b10-9-
InChIKeySJBVKZDOHMQBNR-KTKRTIGZSA-N
XLogP7.66
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.58
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-nitro-2-undecyl-1H-benzimidazole
CID 163965028
4-(6-nitro-1H-benzimidazol-2-yl)butanoic acid
CID 1093223
2-(iodomethyl)-6-nitro-1H-benzimidazole
CID 119085279
(6-nitro-1H-benzimidazol-2-yl)methanamine
CID 30159791
CID 145237934
CID 145237934
2-butyl-6-(2-butyl-3H-benzimidazol-5-yl)-1H-benzimidazole
CID 101449351
6-fluoro-2-undecyl-1H-benzimidazole
CID 65428080
2-heptyl-3H-benzimidazole-5-carbonitrile
CID 79004327
4-nitro-1-[4-nitro-2-[(E)-oct-1-enyl]phenyl]-2-[(E)-oct-1-enyl]benzene
CID 58720490
ethane;2-methyl-6-nitro-1H-benzimidazole
CID 90798805
2-hexyl-6-methoxy-1H-benzimidazole
CID 114753150
2-pentadecyl-3H-benzimidazole-5-carboxylic acid;hydrochloride
CID 158269764

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-heptadec-8-enyl]-6-nitro-1H-benzimidazole?
The IUPAC name of 2-[(Z)-heptadec-8-enyl]-6-nitro-1H-benzimidazole (CID 42604377) is 2-[(Z)-heptadec-8-enyl]-6-nitro-1H-benzimidazole.
What is the SMILES notation for 2-[(Z)-heptadec-8-enyl]-6-nitro-1H-benzimidazole?
The canonical SMILES for 2-[(Z)-heptadec-8-enyl]-6-nitro-1H-benzimidazole is CCCCCCCC/C=C\CCCCCCCc1nc2ccc([N+](=O)[O-])cc2[nH]1.
What is the InChIKey of 2-[(Z)-heptadec-8-enyl]-6-nitro-1H-benzimidazole?
The InChIKey is SJBVKZDOHMQBNR-KTKRTIGZSA-N. The full InChI is InChI=1S/C24H37N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-25-22-19-18-21(27(28)29)20-23(22)26-24/h9-10,18-20H,2-8,11-17H2,1H3,(H,25,26)/b10-9-.
What are the key properties of 2-[(Z)-heptadec-8-enyl]-6-nitro-1H-benzimidazole?
2-[(Z)-heptadec-8-enyl]-6-nitro-1H-benzimidazole has a molecular weight of 399.58 g/mol, XLogP of 7.66, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-heptadec-8-enyl]-6-nitro-1H-benzimidazole is sourced from PubChem (CID 42604377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).