2-(methylamino)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carbonitrile

C11H10N4O — CID 146416387

IUPAC2-(methylamino)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carbonitrile
SMILESCNc1nc2cc(C#N)cc3c2n1CCO3
InChIInChI=1S/C11H10N4O/c1-13-11-14-8-4-7(6-12)5-9-10(8)15(11)2-3-16-9/h4-5H,2-3H2,1H3,(H,13,14)
InChIKeyBXDUWWLZEPCGAO-UHFFFAOYSA-N
MW214.23 g/mol
LogP1.34
Rot. Bonds1

About 2-(methylamino)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carbonitrile

2-(methylamino)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carbonitrile (PubChem CID 146416387) has the molecular formula C11H10N4O and a molecular weight of 214.23 g/mol. Its IUPAC name is 2-(methylamino)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carbonitrile.

Molecular Properties

Compound Name2-(methylamino)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carbonitrile
PubChem CID146416387
Molecular FormulaC11H10N4O
Molecular Weight214.23 g/mol
Exact Mass214.09
IUPAC Name2-(methylamino)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carbonitrile
SMILESCNc1nc2cc(C#N)cc3c2n1CCO3
InChIInChI=1S/C11H10N4O/c1-13-11-14-8-4-7(6-12)5-9-10(8)15(11)2-3-16-9/h4-5H,2-3H2,1H3,(H,13,14)
InChIKeyBXDUWWLZEPCGAO-UHFFFAOYSA-N
XLogP1.34
TPSA62.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.23
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carbonitrile?
The IUPAC name of 2-(methylamino)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carbonitrile (CID 146416387) is 2-(methylamino)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carbonitrile.
What is the SMILES notation for 2-(methylamino)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carbonitrile?
The canonical SMILES for 2-(methylamino)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carbonitrile is CNc1nc2cc(C#N)cc3c2n1CCO3.
What is the InChIKey of 2-(methylamino)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carbonitrile?
The InChIKey is BXDUWWLZEPCGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O/c1-13-11-14-8-4-7(6-12)5-9-10(8)15(11)2-3-16-9/h4-5H,2-3H2,1H3,(H,13,14).
What are the key properties of 2-(methylamino)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carbonitrile?
2-(methylamino)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carbonitrile has a molecular weight of 214.23 g/mol, XLogP of 1.34, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carbonitrile is sourced from PubChem (CID 146416387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).