1-(1-methyltetrazol-5-yl)-2-[(3-nitrophenyl)methoxy]benzimidazole

C16H13N7O3 — CID 156571088

IUPAC1-(1-methyltetrazol-5-yl)-2-[(3-nitrophenyl)methoxy]benzimidazole
SMILESCn1nnnc1-n1c(OCc2cccc([N+](=O)[O-])c2)nc2ccccc21
InChIInChI=1S/C16H13N7O3/c1-21-15(18-19-20-21)22-14-8-3-2-7-13(14)17-16(22)26-10-11-5-4-6-12(9-11)23(24)25/h2-9H,10H2,1H3
InChIKeyACLCGXIHSQNOHL-UHFFFAOYSA-N
MW351.33 g/mol
LogP2.04
Rot. Bonds5

About 1-(1-methyltetrazol-5-yl)-2-[(3-nitrophenyl)methoxy]benzimidazole

1-(1-methyltetrazol-5-yl)-2-[(3-nitrophenyl)methoxy]benzimidazole (PubChem CID 156571088) has the molecular formula C16H13N7O3 and a molecular weight of 351.33 g/mol. Its IUPAC name is 1-(1-methyltetrazol-5-yl)-2-[(3-nitrophenyl)methoxy]benzimidazole.

Molecular Properties

Compound Name1-(1-methyltetrazol-5-yl)-2-[(3-nitrophenyl)methoxy]benzimidazole
PubChem CID156571088
Molecular FormulaC16H13N7O3
Molecular Weight351.33 g/mol
Exact Mass351.11
IUPAC Name1-(1-methyltetrazol-5-yl)-2-[(3-nitrophenyl)methoxy]benzimidazole
SMILESCn1nnnc1-n1c(OCc2cccc([N+](=O)[O-])c2)nc2ccccc21
InChIInChI=1S/C16H13N7O3/c1-21-15(18-19-20-21)22-14-8-3-2-7-13(14)17-16(22)26-10-11-5-4-6-12(9-11)23(24)25/h2-9H,10H2,1H3
InChIKeyACLCGXIHSQNOHL-UHFFFAOYSA-N
XLogP2.04
TPSA113.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 1-(1-methyltetrazol-5-yl)-2-[(3-nitrophenyl)methoxy]benzimidazole?
The IUPAC name of 1-(1-methyltetrazol-5-yl)-2-[(3-nitrophenyl)methoxy]benzimidazole (CID 156571088) is 1-(1-methyltetrazol-5-yl)-2-[(3-nitrophenyl)methoxy]benzimidazole.
What is the SMILES notation for 1-(1-methyltetrazol-5-yl)-2-[(3-nitrophenyl)methoxy]benzimidazole?
The canonical SMILES for 1-(1-methyltetrazol-5-yl)-2-[(3-nitrophenyl)methoxy]benzimidazole is Cn1nnnc1-n1c(OCc2cccc([N+](=O)[O-])c2)nc2ccccc21.
What is the InChIKey of 1-(1-methyltetrazol-5-yl)-2-[(3-nitrophenyl)methoxy]benzimidazole?
The InChIKey is ACLCGXIHSQNOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N7O3/c1-21-15(18-19-20-21)22-14-8-3-2-7-13(14)17-16(22)26-10-11-5-4-6-12(9-11)23(24)25/h2-9H,10H2,1H3.
What are the key properties of 1-(1-methyltetrazol-5-yl)-2-[(3-nitrophenyl)methoxy]benzimidazole?
1-(1-methyltetrazol-5-yl)-2-[(3-nitrophenyl)methoxy]benzimidazole has a molecular weight of 351.33 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyltetrazol-5-yl)-2-[(3-nitrophenyl)methoxy]benzimidazole is sourced from PubChem (CID 156571088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).