5-methoxy-1H-2,4-benzodiazepine

C10H10N2O — CID 12921189

IUPAC5-methoxy-1H-2,4-benzodiazepine
SMILESCOC1=NC=NCc2ccccc21
InChIInChI=1S/C10H10N2O/c1-13-10-9-5-3-2-4-8(9)6-11-7-12-10/h2-5,7H,6H2,1H3
InChIKeyCULPFFBHFILDLM-UHFFFAOYSA-N
MW174.20 g/mol
LogP1.62
Rot. Bonds

About 5-methoxy-1H-2,4-benzodiazepine

5-methoxy-1H-2,4-benzodiazepine (PubChem CID 12921189) has the molecular formula C10H10N2O and a molecular weight of 174.20 g/mol. Its IUPAC name is 5-methoxy-1H-2,4-benzodiazepine.

Molecular Properties

Compound Name5-methoxy-1H-2,4-benzodiazepine
PubChem CID12921189
Molecular FormulaC10H10N2O
Molecular Weight174.20 g/mol
Exact Mass174.08
IUPAC Name5-methoxy-1H-2,4-benzodiazepine
SMILESCOC1=NC=NCc2ccccc21
InChIInChI=1S/C10H10N2O/c1-13-10-9-5-3-2-4-8(9)6-11-7-12-10/h2-5,7H,6H2,1H3
InChIKeyCULPFFBHFILDLM-UHFFFAOYSA-N
XLogP1.62
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-1H-2,4-benzodiazepine?
The IUPAC name of 5-methoxy-1H-2,4-benzodiazepine (CID 12921189) is 5-methoxy-1H-2,4-benzodiazepine.
What is the SMILES notation for 5-methoxy-1H-2,4-benzodiazepine?
The canonical SMILES for 5-methoxy-1H-2,4-benzodiazepine is COC1=NC=NCc2ccccc21.
What is the InChIKey of 5-methoxy-1H-2,4-benzodiazepine?
The InChIKey is CULPFFBHFILDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O/c1-13-10-9-5-3-2-4-8(9)6-11-7-12-10/h2-5,7H,6H2,1H3.
What are the key properties of 5-methoxy-1H-2,4-benzodiazepine?
5-methoxy-1H-2,4-benzodiazepine has a molecular weight of 174.20 g/mol, XLogP of 1.62, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-1H-2,4-benzodiazepine is sourced from PubChem (CID 12921189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).