2-azido-1-(methoxymethyl)-4,5,6,7-tetrahydrobenzimidazole

C9H13N5O — CID 135037008

IUPAC2-azido-1-(methoxymethyl)-4,5,6,7-tetrahydrobenzimidazole
SMILESCOCn1c(N=[N+]=[N-])nc2c1CCCC2
InChIInChI=1S/C9H13N5O/c1-15-6-14-8-5-3-2-4-7(8)11-9(14)12-13-10/h2-6H2,1H3
InChIKeyXHEQWXMGBIAQAE-UHFFFAOYSA-N
MW207.24 g/mol
LogP2.31
Rot. Bonds3

About 2-azido-1-(methoxymethyl)-4,5,6,7-tetrahydrobenzimidazole

2-azido-1-(methoxymethyl)-4,5,6,7-tetrahydrobenzimidazole (PubChem CID 135037008) has the molecular formula C9H13N5O and a molecular weight of 207.24 g/mol. Its IUPAC name is 2-azido-1-(methoxymethyl)-4,5,6,7-tetrahydrobenzimidazole.

Molecular Properties

Compound Name2-azido-1-(methoxymethyl)-4,5,6,7-tetrahydrobenzimidazole
PubChem CID135037008
Molecular FormulaC9H13N5O
Molecular Weight207.24 g/mol
Exact Mass207.11
IUPAC Name2-azido-1-(methoxymethyl)-4,5,6,7-tetrahydrobenzimidazole
SMILESCOCn1c(N=[N+]=[N-])nc2c1CCCC2
InChIInChI=1S/C9H13N5O/c1-15-6-14-8-5-3-2-4-7(8)11-9(14)12-13-10/h2-6H2,1H3
InChIKeyXHEQWXMGBIAQAE-UHFFFAOYSA-N
XLogP2.31
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.24
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-azido-1-(methoxymethyl)-4,5,6,7-tetrahydrobenzimidazole?
The IUPAC name of 2-azido-1-(methoxymethyl)-4,5,6,7-tetrahydrobenzimidazole (CID 135037008) is 2-azido-1-(methoxymethyl)-4,5,6,7-tetrahydrobenzimidazole.
What is the SMILES notation for 2-azido-1-(methoxymethyl)-4,5,6,7-tetrahydrobenzimidazole?
The canonical SMILES for 2-azido-1-(methoxymethyl)-4,5,6,7-tetrahydrobenzimidazole is COCn1c(N=[N+]=[N-])nc2c1CCCC2.
What is the InChIKey of 2-azido-1-(methoxymethyl)-4,5,6,7-tetrahydrobenzimidazole?
The InChIKey is XHEQWXMGBIAQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O/c1-15-6-14-8-5-3-2-4-7(8)11-9(14)12-13-10/h2-6H2,1H3.
What are the key properties of 2-azido-1-(methoxymethyl)-4,5,6,7-tetrahydrobenzimidazole?
2-azido-1-(methoxymethyl)-4,5,6,7-tetrahydrobenzimidazole has a molecular weight of 207.24 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-1-(methoxymethyl)-4,5,6,7-tetrahydrobenzimidazole is sourced from PubChem (CID 135037008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).