methyl 3H-diazepine-7-carboxylate

C7H8N2O2 — CID 151590662

IUPACmethyl 3H-diazepine-7-carboxylate
SMILESCOC(=O)C1=CC=CCN=N1
InChIInChI=1S/C7H8N2O2/c1-11-7(10)6-4-2-3-5-8-9-6/h2-4H,5H2,1H3
InChIKeyQILCQLKOPYIMMB-UHFFFAOYSA-N
MW152.15 g/mol
LogP1.07
Rot. Bonds1

About methyl 3H-diazepine-7-carboxylate

methyl 3H-diazepine-7-carboxylate (PubChem CID 151590662) has the molecular formula C7H8N2O2 and a molecular weight of 152.15 g/mol. Its IUPAC name is methyl 3H-diazepine-7-carboxylate.

Molecular Properties

Compound Namemethyl 3H-diazepine-7-carboxylate
PubChem CID151590662
Molecular FormulaC7H8N2O2
Molecular Weight152.15 g/mol
Exact Mass152.06
IUPAC Namemethyl 3H-diazepine-7-carboxylate
SMILESCOC(=O)C1=CC=CCN=N1
InChIInChI=1S/C7H8N2O2/c1-11-7(10)6-4-2-3-5-8-9-6/h2-4H,5H2,1H3
InChIKeyQILCQLKOPYIMMB-UHFFFAOYSA-N
XLogP1.07
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.15
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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methyl 6-(bromomethylidene)cyclohexa-1,3-diene-1-carboxylate
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methyl 6-sulfanylquinoline-3-carboxylate
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dimethyl 3,6-diformylbenzene-1,2-dicarboxylate
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6-methoxycarbonylnaphthalene-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl 3H-diazepine-7-carboxylate?
The IUPAC name of methyl 3H-diazepine-7-carboxylate (CID 151590662) is methyl 3H-diazepine-7-carboxylate.
What is the SMILES notation for methyl 3H-diazepine-7-carboxylate?
The canonical SMILES for methyl 3H-diazepine-7-carboxylate is COC(=O)C1=CC=CCN=N1.
What is the InChIKey of methyl 3H-diazepine-7-carboxylate?
The InChIKey is QILCQLKOPYIMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O2/c1-11-7(10)6-4-2-3-5-8-9-6/h2-4H,5H2,1H3.
What are the key properties of methyl 3H-diazepine-7-carboxylate?
methyl 3H-diazepine-7-carboxylate has a molecular weight of 152.15 g/mol, XLogP of 1.07, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3H-diazepine-7-carboxylate is sourced from PubChem (CID 151590662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).