methyl 6,7,8,9-tetrahydro-5H-imidazo[1,2-a][1,4]diazepin-2-yl carbonate

C9H13N3O3 — CID 70893712

IUPACmethyl 6,7,8,9-tetrahydro-5H-imidazo[1,2-a][1,4]diazepin-2-yl carbonate
SMILESCOC(=O)Oc1cn2c(n1)CNCCC2
InChIInChI=1S/C9H13N3O3/c1-14-9(13)15-8-6-12-4-2-3-10-5-7(12)11-8/h6,10H,2-5H2,1H3
InChIKeyZVPNGHYNIRQRTB-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.52
Rot. Bonds1

About methyl 6,7,8,9-tetrahydro-5H-imidazo[1,2-a][1,4]diazepin-2-yl carbonate

methyl 6,7,8,9-tetrahydro-5H-imidazo[1,2-a][1,4]diazepin-2-yl carbonate (PubChem CID 70893712) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is methyl 6,7,8,9-tetrahydro-5H-imidazo[1,2-a][1,4]diazepin-2-yl carbonate.

Molecular Properties

Compound Namemethyl 6,7,8,9-tetrahydro-5H-imidazo[1,2-a][1,4]diazepin-2-yl carbonate
PubChem CID70893712
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Namemethyl 6,7,8,9-tetrahydro-5H-imidazo[1,2-a][1,4]diazepin-2-yl carbonate
SMILESCOC(=O)Oc1cn2c(n1)CNCCC2
InChIInChI=1S/C9H13N3O3/c1-14-9(13)15-8-6-12-4-2-3-10-5-7(12)11-8/h6,10H,2-5H2,1H3
InChIKeyZVPNGHYNIRQRTB-UHFFFAOYSA-N
XLogP0.52
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6,7,8,9-tetrahydro-5H-imidazo[1,2-a][1,4]diazepin-2-yl carbonate?
The IUPAC name of methyl 6,7,8,9-tetrahydro-5H-imidazo[1,2-a][1,4]diazepin-2-yl carbonate (CID 70893712) is methyl 6,7,8,9-tetrahydro-5H-imidazo[1,2-a][1,4]diazepin-2-yl carbonate.
What is the SMILES notation for methyl 6,7,8,9-tetrahydro-5H-imidazo[1,2-a][1,4]diazepin-2-yl carbonate?
The canonical SMILES for methyl 6,7,8,9-tetrahydro-5H-imidazo[1,2-a][1,4]diazepin-2-yl carbonate is COC(=O)Oc1cn2c(n1)CNCCC2.
What is the InChIKey of methyl 6,7,8,9-tetrahydro-5H-imidazo[1,2-a][1,4]diazepin-2-yl carbonate?
The InChIKey is ZVPNGHYNIRQRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3/c1-14-9(13)15-8-6-12-4-2-3-10-5-7(12)11-8/h6,10H,2-5H2,1H3.
What are the key properties of methyl 6,7,8,9-tetrahydro-5H-imidazo[1,2-a][1,4]diazepin-2-yl carbonate?
methyl 6,7,8,9-tetrahydro-5H-imidazo[1,2-a][1,4]diazepin-2-yl carbonate has a molecular weight of 211.22 g/mol, XLogP of 0.52, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6,7,8,9-tetrahydro-5H-imidazo[1,2-a][1,4]diazepin-2-yl carbonate is sourced from PubChem (CID 70893712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).